Academic Appointments


Administrative Appointments


  • Director, Chemical Science Division, SLAC National Accelerator Laboratory (2011 - Present)
  • Director, SUNCAT Center for Interface Science and Catalysis, SLAC and Stanford University (2010 - Present)

Honors & Awards


  • Michel Boudart Award for the Advancement of Catalysis, North American Catalysis Society and the European Federation of Catalysis Societies (2013)
  • Hagemann Medal, Technical University of Denmark (2013)
  • Dr. Honoris Causa, Norwegian University of Science and Technology (2012)
  • The Giuseppe Parravano Award, The Giuseppe Parravano Award (2011)
  • The Science of Hydrogen and Energy Award, EMPA, Switzerland (2009)
  • The Alwin Mittasch Award, The Alwin Mittasch Award (2009)
  • The Kenneth S. Pitzer Memorial Lectureship, University of California, Berkeley (2009)
  • The Gabor A. Somorjai Award, ACS (2009)
  • The Gerhard Ertl Lecture Award, The Gerhard Ertl Lecture Award (2009)
  • The Grundfos Prize, Copenhagen, The Grundfos Prize, Copenhagen (2007)
  • The Mulliken Medal, University of Chicago, Illinois (2007)
  • The Olaf A. Hougen Visiting Professorship, University of Wisconsin, Madison (2007)
  • Dr. Honoris Causa, Technical University of Eindhoven, The Netherlands (2006)
  • The Innovation Prize, DTU (2005)
  • The Magister Lectureship, University of Barcelona, Spain (2005)
  • The Richard A. Glenn Award, ACS (2003)
  • Fellow, American Physical Society (2003)
  • The G.C.A. Schuit Lectureship, University of Delaware (2002)
  • Member, Royal Danish Academy of Science and Letters (1996)
  • The Villum Kann Rasmussens Award, The Villum Kann Rasmussens Award (1991)
  • The Danish Physical Society's Prize, Danish Physical Society (1990)
  • The Samuel Friedman (Rescue) Award, University of California Los Angeles (1989)
  • Member, Danish Academy of Engineering (ATV) (1987)
  • The Reinholdt W. Jorch's Award, The Reinholdt W. Jorch's Award (1987)
  • The ECOSS prize, Cambridge, UK (1979)

Boards, Advisory Committees, Professional Organizations


  • Member, International Advisory Board of the State Key Laboratory of Catalysis (SKLC), Dalian Institute of Chemical Physics, Chinese Academy of Sciences (2014 - Present)
  • Member, Scientific Advisory Board for the Max-Planck-Institute for Chemical Energy Conversion (2014 - Present)
  • Elected Member, Royal Danish Academy of Science and Letters (1996 - Present)
  • Elected Member, Danish Academy of Engineering (ATV) (1987 - Present)
  • Member, Condensed Matter and Materials Research Committee, Board on Physics and Astronomy, National Academies (2013 - Present)
  • Member, Advisory Board, Innovation Center Denmark, Silicon Valley (2012 - Present)
  • Member, Board of Directors, Haldor Topsøe A/S (2010 - Present)
  • Member, Board of Directors, Topsøe Fuel Cells A/S (2009 - Present)
  • Member, Advisory Board and Scientific Committee of the State Key Laboratory for Surface Physics (SKLSP), Chinese Academy of Sciences & Division of Surface Physics, Beijing National Lab for Condensed Matter Physics (2006 - Present)
  • Member, International Advisory Board, The Partnership for International Research and Education, University of California, Santa Barbara (2005 - Present)

Professional Education


  • PhD, Aarhus University, Physics (1979)

Journal Articles


  • A theortical investigation of the activity of cobalt-oxides for the electrochemical oxidation of water Journal of the American Chemical Society Bajdich, M., Garcia-Mota, M., Vojvodic, A., Nørskov, J., K., Bell, A., T. 2103: 13081413269002
  • Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li–O2 batteries Energy Environ. Sci. Varley, J. B., Viswanathan, V., Norskov, J. K., Luntz, A. C. 2014; 7 (720-727)
  • On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces JOURNAL OF CATALYSIS Lausche, A. C., Medford, A. J., Khan, T. S., Xu, Y., Bligaard, T., Abild-Pedersen, F., Norskov, J. K., Studt, F. 2013; 307: 275-282
  • Ni-Fe-S Cubanesin CO2 Reduction Electrocatalysis: A DFT Study ACS CATALYSIS Valrey, J. B., Hansen, H. A., Ammitzboll, N. L., Grabow, L. C., Peterson, A. A., Rossmeisl, J., Norskov, J. K. 2013; 3 (11): 2640-2643

    View details for DOI 10.1021/cs4005419

    View details for Web of Science ID 000326615200028

  • Tunneling and Polaron Charge Transport through Li2O2 in Li-O-2 Batteries JOURNAL OF PHYSICAL CHEMISTRY LETTERS Luntz, A. C., Viswanathan, V., Voss, J., Varley, J. B., Norskov, J. K., Scheffler, R., Speidel, A. 2013; 4 (20): 3494-3499

    View details for DOI 10.1021/jz401926f

    View details for Web of Science ID 000326124500021

  • Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water. Journal of the American Chemical Society Bajdich, M., García-Mota, M., Vojvodic, A., Nørskov, J. K., Bell, A. T. 2013; 135 (36): 13521-13530

    Abstract

    The presence of layered cobalt oxides has been identified experimentally in Co-based anodes under oxygen-evolving conditions. In this work, we report the results of theoretical investigations of the relative stability of layered and spinel bulk phases of Co oxides, as well as the stability of selected surfaces as a function of applied potential and pH. We then study the oxygen evolution reaction (OER) on these surfaces and obtain activity trends at experimentally relevant electro-chemical conditions. Our calculated volume Pourbaix diagram shows that β-CoOOH is the active phase where the OER occurs in alkaline media. We calculate relative surface stabilities and adsorbate coverages of the most stable low-index surfaces of β-CoOOH: (0001), (0112), and (1014). We find that at low applied potentials, the (1014) surface is the most stable, while the (0112) surface is the more stable at higher potentials. Next, we compare the theoretical overpotentials for all three surfaces and find that the (1014) surface is the most active one as characterized by an overpotential of η = 0.48 V. The high activity of the (1014) surface can be attributed to the observation that the resting state of Co in the active site is Co(3+) during the OER, whereas Co is in the Co(4+) state in the less active surfaces. Lastly, we demonstrate that the overpotential of the (1014) surface can be lowered further by surface substitution of Co by Ni. This finding could explain the experimentally observed enhancement in the OER activity of Ni(y)Co(1-y)O(x) thin films with increasing Ni content. All energetics in this work were obtained from density functional theory using the Hubbard-U correction.

    View details for DOI 10.1021/ja405997s

    View details for PubMedID 23944254

  • Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces SURFACE SCIENCE Lausche, A. C., Abild-Pedersen, F., Madix, R. J., Norskov, J. K., Studt, F. 2013; 613: 58-62
  • Electroreduction of Methanediol on Copper CATALYSIS LETTERS Hansen, H. A., Montoya, J. H., Zhang, Y., Shi, C., Peterson, A. A., Norskov, J. K. 2013; 143 (7): 631-635
  • Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001) PHYSICAL REVIEW LETTERS Beye, M., Anniyev, T., Coffee, R., Dell'Angela, M., Foehlisch, A., Gladh, J., Katayama, T., Kaya, S., Krupin, O., Mogelhoj, A., Nilsson, A., Nordlund, D., Norskov, J. K., Oberg, H., Ogasawara, H., Pettersson, L. G., Schlotter, W. F., Sellberg, J. A., Sorgenfrei, F., Turner, J. J., Wolf, M., Wurth, W., Ostrom, H. 2013; 110 (18)

    Abstract

    We have studied the femtosecond dynamics following optical laser excitation of CO adsorbed on a Ru surface by monitoring changes in the occupied and unoccupied electronic structure using ultrafast soft x-ray absorption and emission. We recently reported [M. Dell'Angela et al. Science 339, 1302 (2013)] a phonon-mediated transition into a weakly adsorbed precursor state occurring on a time scale of >2 ps prior to desorption. Here we focus on processes within the first picosecond after laser excitation and show that the metal-adsorbate coordination is initially increased due to hot-electron-driven vibrational excitations. This process is faster than, but occurs in parallel with, the transition into the precursor state. With resonant x-ray emission spectroscopy, we probe each of these states selectively and determine the respective transient populations depending on optical laser fluence. Ab initio molecular dynamics simulations of CO adsorbed on Ru(0001) were performed at 1500 and 3000 K providing insight into the desorption process.

    View details for DOI 10.1103/PhysRevLett.110.186101

    View details for Web of Science ID 000319019300011

    View details for PubMedID 23683223

  • Modeling CO2 reduction on Pt(111). Physical chemistry chemical physics Shi, C., O'Grady, C. P., Peterson, A. A., Hansen, H. A., Nørskov, J. K. 2013; 15 (19): 7114-7122

    Abstract

    Density functional theory was used to model the electrochemical reduction of CO2 on Pt(111) with an explicit solvation layer and the presence of extra hydrogen atoms to represent a negatively charged electrode. We focused on the electronic energy barriers for the first four lowest energy proton-electron transfer steps for reducing CO2 on Pt(111) beginning with adsorbed *CO2 and continuing with *COOH, *CO + H2O, *COH, and ending with *C + H2O. We find that simple elementary steps in which a proton is transferred to an adsorbate (such as the protonation of *CO to *COH) have small barriers on the order of 0.1 eV. Elementary steps in which a proton is transferred and a C-O bond is simultaneously cleaved show barriers on the order of 0.5 eV. All barriers calculated for these steps show no sign of being insurmountable at room temperature. To explain why these barriers are so small, we analyze the charge density and the density of states plots to see that first, the electron transfer is decoupled from the proton transfer so that in the initial state, the surface and adsorbate are already charged up and can easily accept the proton from solution. Also, we see that in the cases where barriers are on the order of 0.1 eV, electron density in the initial state localizes on the oxygen end of the adsorbate, while electron density is more spread out on the surface for initial states of the C-O bond cleaving elementary steps.

    View details for DOI 10.1039/c3cp50645b

    View details for PubMedID 23552398

  • Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study ACS CATALYSIS Moses, P. G., Norskov, J. K. 2013; 3 (4): 735-745

    View details for DOI 10.1021/cs300722w

    View details for Web of Science ID 000317328000037

  • Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes JOURNAL OF CATALYSIS Brogaard, R. Y., Weckhuysen, B. M., Norskov, J. K. 2013; 300: 235-241
  • Real-Time Observation of Surface Bond Breaking with an X-ray Laser SCIENCE Dell'Angela, M., Anniyev, T., Beye, M., Coffee, R., Foehlisch, A., Gladh, J., Katayama, T., Kaya, S., Krupin, O., LaRue, J., Mogelhoj, A., Nordlund, D., Norskov, J. K., Oberg, H., Ogasawara, H., Ostrom, H., Pettersson, L. G., Schlotter, W. F., Sellberg, J. A., Sorgenfrei, F., Turner, J. J., Wolf, M., Wurth, W., Nilsson, A. 2013; 339 (6125): 1302-1305
  • Insights into CC Coupling in CO2 Electroreduction on Copper Electrodes CHEMCATCHEM Montoya, J. H., Peterson, A. A., Norskov, J. K. 2013; 5 (3): 737-742
  • First-Principles Calculations of FischerTropsch Processes Catalyzed by Nitrogenase Enzymes CHEMCATCHEM Varley, J. B., Norskov, J. K. 2013; 5 (3): 732-736
  • Formation energies of group I and II metal oxides using random phase approximation PHYSICAL REVIEW B Yan, J., Hummelshoj, J. S., Norskov, J. K. 2013; 87 (7)
  • Li-O-2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory JOURNAL OF PHYSICAL CHEMISTRY LETTERS Viswanathan, V., Norskov, J. K., Speidel, A., Scheffler, R., Gowda, S., Luntz, A. C. 2013; 4 (4): 556-560

    View details for DOI 10.1021/jz400019y

    View details for Web of Science ID 000315432000001

  • Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO JOURNAL OF PHYSICAL CHEMISTRY LETTERS Hansen, H. A., Varley, J. B., Peterson, A. A., Norskov, J. K. 2013; 4 (3): 388-392

    View details for DOI 10.1021/jz3021155

    View details for Web of Science ID 000314907500009

  • Theoretical evidence for low kinetic overpotentials in Li-O-2 electrochemistry JOURNAL OF CHEMICAL PHYSICS Hummelshoj, J. S., Luntz, A. C., Norskov, J. K. 2013; 138 (3)

    Abstract

    We develop a density functional theory model for the electrochemical growth and dissolution of Li(2)O(2) on various facets, terminations, and sites (terrace, steps, and kinks) of a Li(2)O(2) surface. We argue that this is a reasonable model to describe discharge and charge of Li-O(2) batteries over most of the discharge-charge cycle. Because non-stoichiometric surfaces are potential dependent and since the potential varies during discharge and charge, we study the thermodynamic stability of facets, terminations, and steps as a function of potential. This suggests that different facets, terminations, and sites may dominate in charge relative to those for discharge. We find very low thermodynamic overpotentials (<0.2 V) for both discharge and charge at many sites on the facets studied. These low thermodynamic overpotentials for both discharge and charge are in very good agreement with the low kinetic overpotentials observed in recent experiments. However, there are other predicted paths for discharge/charge that have higher overpotentials, so the phase space available for the electrochemistry opens up with overpotential.

    View details for DOI 10.1063/1.4773242

    View details for Web of Science ID 000313671700030

    View details for PubMedID 23343289

  • Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO2(110) JOURNAL OF PHYSICAL CHEMISTRY C Garcia-Mota, M., Vojvodic, A., Abild-Pedersen, F., Norskov, J. K. 2013; 117 (1): 460-465

    View details for DOI 10.1021/jp310667r

    View details for Web of Science ID 000313220700059

  • Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters JOURNAL OF PHYSICAL CHEMISTRY LETTERS Li, L., Larsen, A. H., Romero, N. A., Morozov, V. A., Glinsvad, C., Abild-Pedersen, F., Greeley, J., Jacobsen, K. W., Norskov, J. K. 2013; 4 (1): 222-226

    View details for DOI 10.1021/jz3018286

    View details for Web of Science ID 000313142000032

  • Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols Topics in Catalysis Medford, A. J., Lausche, A. C., Abild-Pedersen, F., Temel, B., Schjodt, N. C., Norskov, J. K., Studt, F. 2013: 135-142
  • ModelingCO2 reduction on Pt(111) Physical Chemistry Chemical Physics Shi, C., O’Grady, C., P., Peterson, A., A., Hansen, H., A., Nørskov, J., K. 2013; 15: 7114-7122
  • Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols Topics in Catalysis Medford, A., J., Lausche, A., C., Abild-Pedersen, F., Temel, B., Schjodt, N., C., Nørskov, J., L. 2013
  • Electronic structure effects in transition metal surface chemistry Topics in Catalysis Vojvodic, A., Nørskov, J., K., Abild-Pedersen, F. 2013
  • Climbing the activity volcano: Core-shell ru-pt electrocatalysts for oxygen reduction ChemElectroChem Jackson, A., Viswanathan, V., Forman, A., J., Larsen, A., Nørskov, J., K., Jaramillo, T., F. 2013
  • On the effect of coverage dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces Journal of Catalysis Lausche, A., C., Medford, A., J., Khan, T., S., Bligaard, T., Abild-Pederson, F., Nørskov, J., K. 2013; 307: 275-282
  • First principles investigation of zinc-anode dissolution in zinc-air batteries PHYSICAL CHEMISTRY CHEMICAL PHYSICS Siahrostami, S., Tripkovic, V., Lundgaard, K. T., Jensen, K. E., Hansen, H. A., Hummelshoj, J. S., Myrdal, J. S., Vegge, T., Norskov, J. K., Rossmeisl, J. 2013; 15 (17): 6416-6421

    Abstract

    With surging interest in high energy density batteries, much attention has recently been devoted to metal-air batteries. The zinc-air battery has been known for more than a hundred years and is commercially available as a primary battery, but recharging has remained elusive, in part because the fundamental mechanisms still remain to be fully understood. Here, we present a density functional theory investigation of the zinc dissolution (oxidation) on the anode side in the zinc-air battery. Two models are envisaged, the most stable (0001) surface and a kink surface. The kink model proves to be more accurate as it brings about some important features of bulk dissolution and yields results in good agreement with experiments. From the adsorption energies of hydroxyl species and experimental values, we construct a free energy diagram and confirm that there is a small overpotential associated with the reaction. The applied methodology provides new insight into computational modelling and design of secondary metal-air batteries.

    View details for DOI 10.1039/c3cp50349f

    View details for Web of Science ID 000317012800033

    View details for PubMedID 23525197

  • Electronic Structure Effects in Transition Metal Surface Chemistry Topics in Catalysis Vojvodic, A., Norskov, J. K., Abild-Pedersen, F. 2013; 53
  • You have free access to this content Climbing the Activity Volcano: Core–Shell Ru@Pt Electrocatalysts for Oxygen Reduction ChemElectroChem Jackson, A., Viswanathan, V., Forman, A. J., Larsen, A., Norskov, J. K., Jaramillo, T. F. 2013; 1 (1): 67-71
  • CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional CATALYSIS LETTERS Studt, F., Abild-Pedersen, F., Varley, J. B., Norskov, J. K. 2013; 143 (1): 71-73
  • Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111) JOURNAL OF PHYSICAL CHEMISTRY C Karp, E. M., Campbell, C. T., Studt, F., Abild-Pedersen, F., Nerskov, J. K. 2012; 116 (49): 25772-25776

    View details for DOI 10.1021/jp3066794

    View details for Web of Science ID 000312176100015

  • Finite-Size Effects in O and CO Adsorption for the Late Transition Metals TOPICS IN CATALYSIS Peterson, A. A., Grabow, L. C., Brennan, T. P., Shong, B., Ooi, C., Wu, D. M., Li, C. W., Kushwaha, A., Medford, A. J., Mbuga, F., Li, L., Norskov, J. K. 2012; 55 (19-20): 1276-1282
  • The Computational Materials Repository COMPUTING IN SCIENCE & ENGINEERING Landis, D. D., Hummelshoj, J. S., Nestorov, S., Greeley, J., Dulak, M., Bligaard, T., Norskov, J. K., Jacobsen, K. W. 2012; 14 (6): 51-57
  • Unifying the 2e(-) and 4e(-) Reduction of Oxygen on Metal Surfaces JOURNAL OF PHYSICAL CHEMISTRY LETTERS Viswanathan, V., Hansen, H. A., Rossmeisl, J., Norskov, J. K. 2012; 3 (20): 2948-2951

    View details for DOI 10.1021/jz301476w

    View details for Web of Science ID 000310177200005

  • Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides JOURNAL OF PHYSICAL CHEMISTRY C Garcia-Mota, M., Bajdich, M., Viswanathan, V., Vojvodic, A., Bell, A. T., Norskov, J. K. 2012; 116 (39): 21077-21082

    View details for DOI 10.1021/jp306303y

    View details for Web of Science ID 000309375700054

  • CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment JOURNAL OF CATALYSIS Studt, F., Abild-Pedersen, F., Wu, Q., Jensen, A. D., Temel, B., Grunwaldt, J., Norskov, J. K. 2012; 293: 51-60
  • Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22 CATALYSIS LETTERS Brogaard, R. Y., Moses, P. G., Norskov, J. K. 2012; 142 (9): 1057-1060
  • Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces ACS CATALYSIS Viswanathan, V., Hansen, H. A., Rossmeisl, J., Norskov, J. K. 2012; 2 (8): 1654-1660

    View details for DOI 10.1021/cs300227s

    View details for Web of Science ID 000307257800013

  • Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification CHEMCATCHEM Peterson, A. A., Dreher, M., Wambach, J., Nachtegaal, M., Dahl, S., Norskov, J. K., Vogel, F. 2012; 4 (8): 1185-1189
  • Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde JOURNAL OF CATALYSIS Lausche, A. C., Hummelshoj, J. S., Abild-Pedersen, F., Studt, F., Norskov, J. K. 2012; 291: 133-137
  • Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation PHYSICAL REVIEW B Wellendorff, J., Lundgaard, K. T., Mogelhoj, A., Petzold, V., Landis, D. D., Norskov, J. K., Bligaard, T., Jacobsen, K. W. 2012; 85 (23)
  • Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Friebel, D., Viswanathan, V., Miller, D. J., Anniyev, T., Ogasawara, H., Larsen, A. H., O'Grady, C. P., Norskov, J. K., Nilsson, A. 2012; 134 (23): 9664-9671

    Abstract

    We have studied the effect of nanostructuring in Pt monolayer model electrocatalysts on a Rh(111) single-crystal substrate on the adsorption strength of chemisorbed species. In situ high energy resolution fluorescence detection X-ray absorption spectroscopy at the Pt L(3) edge reveals characteristic changes of the shape and intensity of the "white-line" due to chemisorption of atomic hydrogen (H(ad)) at low potentials and oxygen-containing species (O/OH(ad)) at high potentials. On a uniform, two-dimensional Pt monolayer grown by Pt evaporation in ultrahigh vacuum, we observe a significant destabilization of both H(ad) and O/OH(ad) due to strain and ligand effects induced by the underlying Rh(111) substrate. When Pt is deposited via a wet-chemical route, by contrast, three-dimensional Pt islands are formed. In this case, strain and Rh ligand effects are balanced with higher local thickness of the Pt islands as well as higher defect density, shifting H and OH adsorption energies back toward pure Pt. Using density functional theory, we calculate O adsorption energies and corresponding local ORR activities for fcc 3-fold hollow sites with various local geometries that are present in the three-dimensional Pt islands.

    View details for DOI 10.1021/ja3003765

    View details for Web of Science ID 000305107800025

    View details for PubMedID 22616917

  • Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters TOPICS IN CATALYSIS Grabow, L. C., Hvolbaek, B., Falsig, H., Norskov, J. K. 2012; 55 (5-6): 336-344
  • Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation JOURNAL OF CATALYSIS Medford, A. J., Vojvodic, A., Studt, F., Abild-Pedersen, F., Norskov, J. K. 2012; 290: 108-117
  • The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts SCIENCE Behrens, M., Studt, F., Kasatkin, I., Kuehl, S., Haevecker, M., Abild-Pedersen, F., Zander, S., Girgsdies, F., Kurr, P., Kniep, B., Tovar, M., Fischer, R. W., Norskov, J. K., Schloegl, R. 2012; 336 (6083): 893-897

    Abstract

    One of the main stumbling blocks in developing rational design strategies for heterogeneous catalysis is that the complexity of the catalysts impairs efforts to characterize their active sites. We show how to identify the crucial atomic structure motif for the industrial Cu/ZnO/Al(2)O(3) methanol synthesis catalyst by using a combination of experimental evidence from bulk, surface-sensitive, and imaging methods collected on real high-performance catalytic systems in combination with density functional theory calculations. The active site consists of Cu steps decorated with Zn atoms, all stabilized by a series of well-defined bulk defects and surface species that need to be present jointly for the system to work.

    View details for DOI 10.1126/science.1219831

    View details for Web of Science ID 000304145600059

    View details for PubMedID 22517324

  • Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li-O-2 Batteries JOURNAL OF PHYSICAL CHEMISTRY LETTERS McCloskey, B. D., Speidel, A., Scheffler, R., Miller, D. C., Viswanathan, V., Hummelshoj, J. S., Norskov, J. K., Luntz, A. C. 2012; 3 (8): 997-1001

    View details for DOI 10.1021/jz300243r

    View details for Web of Science ID 000302924500008

  • CatApp: A web application for surface chemistry and heterogeneous catalysis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Hummelshoj, J. S., Abild-Pedersen, F., Studt, F., Bligaard, T., Norskov, J. K. 2012; 243
  • Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters JOURNAL OF PHOTONICS FOR ENERGY Hou, Y., Abrams, B. L., Vesborg, P. C., Bjorketun, M. E., Herbst, K., Bech, L., Seger, B., Pedersen, T., Hansen, O., Rossmeisl, J., Dahl, S., Norskov, J. K., Chorkendorff, I. 2012; 2
  • Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111) JOURNAL OF PHYSICAL CHEMISTRY C Viswanathan, V., Hansen, H. A., Rossmeisl, J., Jaramillo, T. F., Pitsch, H., Norskov, J. K. 2012; 116 (7): 4698-4704

    View details for DOI 10.1021/jp210802q

    View details for Web of Science ID 000301156500043

  • A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. Physical chemistry chemical physics Skúlason, E., Bligaard, T., Gudmundsdóttir, S., Studt, F., Rossmeisl, J., Abild-Pedersen, F., Vegge, T., Jónsson, H., Nørskov, J. K. 2012; 14 (3): 1235-1245

    Abstract

    Theoretical studies of the possibility of forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of N(2) admolecules and N adatoms on several close-packed and stepped transition metal surfaces in contact with an acidic electrolyte. Trends in the catalytic activity were calculated for a range of transition metal surfaces and applied potentials under the assumption that the activation energy barrier scales with the free energy difference in each elementary step. The most active surfaces, on top of the volcano diagrams, are Mo, Fe, Rh, and Ru, but hydrogen gas formation will be a competing reaction reducing the faradaic efficiency for ammonia production. Since the early transition metal surfaces such as Sc, Y, Ti, and Zr bind N-adatoms more strongly than H-adatoms, a significant production of ammonia compared with hydrogen gas can be expected on those metal electrodes when a bias of -1 V to -1.5 V vs. SHE is applied. Defect-free surfaces of the early transition metals are catalytically more active than their stepped counterparts.

    View details for DOI 10.1039/c1cp22271f

    View details for PubMedID 22146855

  • Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts JOURNAL OF PHYSICAL CHEMISTRY LETTERS Peterson, A. A., Norskov, J. K. 2012; 3 (2): 251-258

    View details for DOI 10.1021/jz201461p

    View details for Web of Science ID 000299365500019

  • CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Hummelshoj, J. S., Abild-Pedersen, F., Studt, F., Bligaard, T., Norskov, J. K. 2012; 51 (1): 272-274

    View details for DOI 10.1002/anie.201107947

    View details for Web of Science ID 000298598500049

    View details for PubMedID 22162297

  • Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters J Photon Energy Hou, Y., D., Abrams, B., L., Vesborg, P., K.C., Bjorketun, M., E., Herbst, K., Bech, L., Norskov, J. K. 2012; 2
  • Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111) The Journal of Physical Chemistry C Karp, E., M., Campbell, C., T., Studt, F., Abild-Pedersen, F., Nørskov, J., K. 2012: 121128143844003
  • Density Functional for Surface Science: Exchange-correlation model development with Bayesian error estimation Physical Review B Wellendorff, J., Lundgaard, K., T., Mogelhoj, A., Petzold, V., Landis, D., D., Nørskov, J., K. 2012; 85
  • A Web Application for Surface Chemistry and Heterogeneous Catalysis Angew. Chem Hummelshoj, J., S., Abild-Pedersen, F., Studt, F., Bligaard, T., Nørskov, J., K. 2012; 51: 272
  • The Catalyst Genome Angew Chem Nørskov, J., K., Bligaard, T. 2012
  • Methanol Synthesis overCu/ZnO/Al2O3: The Active Site in Industrial Catalysis Science Behrens, M., Studt, F., Kaatkin, I., Kuhl, S., Havecker, M., Abild-Pedersen, F., Norskov, J. K. 2012; 336: 893
  • A theoretical evaluation of possible transition metal electro-catalysts for N-2 reduction PHYSICAL CHEMISTRY CHEMICAL PHYSICS Skulason, E., Bligaard, T., Gudmundsdottir, S., Studt, F., Rossmeisl, J., Abild-Pedersen, F., Vegge, T., Jonsson, H., Norskov, J. K. 2012; 14 (3): 1235-1245

    View details for DOI 10.1039/c1cp22271f

    View details for Web of Science ID 000299271800015

  • The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction PHYSICAL CHEMISTRY CHEMICAL PHYSICS Tang, W., Peterson, A. A., Varela, A. S., Jovanov, Z. P., Bech, L., Durand, W. J., Dahl, S., Norskov, J. K., Chorkendorff, I. 2012; 14 (1): 76-81

    Abstract

    This communication examines the effect of the surface morphology of polycrystalline copper on electroreduction of CO(2). We find that a copper nanoparticle covered electrode shows better selectivity towards hydrocarbons compared with the two other studied surfaces, an electropolished copper electrode and an argon sputtered copper electrode. Density functional theory calculations provide insight into the surface morphology effect.

    View details for DOI 10.1039/c1cp22700a

    View details for Web of Science ID 000297593800006

    View details for PubMedID 22071504

  • Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis PHYSICAL CHEMISTRY CHEMICAL PHYSICS Su, H., Gorlin, Y., Man, I. C., Calle-Vallejo, F., Norskov, J. K., Jaramillo, T. F., Rossmeisl, J. 2012; 14 (40): 14010-14022

    Abstract

    Progress in the field of electrocatalysis is often hampered by the difficulty in identifying the active site on an electrode surface. Herein we combine theoretical analysis and electrochemical methods to identify the active surfaces in a manganese oxide bi-functional catalyst for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER). First, we electrochemically characterize the nanostructured ?-Mn(2)O(3) and find that it undergoes oxidation in two potential regions: initially, between 0.5 V and 0.8 V, a potential region relevant to the ORR and, subsequently, between 0.8 V and 1.0 V, a potential region between the ORR and the OER relevant conditions. Next, we perform density function theory (DFT) calculations to understand the changes in the MnO(x) surface as a function of potential and to elucidate reaction mechanisms that lead to high activities observed in the experiments. Using DFT, we construct surface Pourbaix and free energy diagrams of three different MnO(x) surfaces and identify 1/2 ML HO* covered Mn(2)O(3) and O* covered MnO(2), as the active surfaces for the ORR and the OER, respectively. Additionally, we find that the ORR occurs through an associative mechanism and that its overpotential is highly dependent on the stabilization of intermediates through hydrogen bonds with water molecules. We also determine that OER occurs through direct recombination mechanism and that its major source of overpotential is the scaling relationship between HOO* and HO* surface intermediates. Using a previously developed Sabatier model we show that the theoretical predictions of catalytic activities match the experimentally determined onset potentials for the ORR and the OER, both qualitatively and quantitatively. Consequently, the combination of first-principles theoretical analysis and experimental methods offers an understanding of manganese oxide oxygen electrocatalysis at the atomic level, achieving fundamental insight that can potentially be used to design and develop improved electrocatalysts for the ORR and the OER and other important reactions of technological interest.

    View details for DOI 10.1039/c2cp40841d

    View details for Web of Science ID 000309140400036

    View details for PubMedID 22990481

  • Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory PHYSICAL CHEMISTRY CHEMICAL PHYSICS Valdes, A., Brillet, J., Graetzel, M., Gudmundsdottir, H., Hansen, H. A., Jonsson, H., Kluepfel, P., Kroes, G., Le Formal, F., Man, I. C., Martins, R. S., Norskov, J. K., Rossmeisl, J., Sivula, K., Vojvodic, A., Zach, M. 2012; 14 (1): 49-70

    Abstract

    An overview of a collaborative experimental and theoretical effort toward efficient hydrogen production via photoelectrochemical splitting of water into di-hydrogen and di-oxygen is presented here. We present state-of-the-art experimental studies using hematite and TiO(2) functionalized with gold nanoparticles as photoanode materials, and theoretical studies on electro and photo-catalysis of water on a range of metal oxide semiconductor materials, including recently developed implementation of self-interaction corrected energy functionals.

    View details for DOI 10.1039/c1cp23212f

    View details for Web of Science ID 000297593800004

    View details for PubMedID 22083224

  • Scaling relationships for adsorption energies of C-2 hydrocarbons on transition metal surfaces CHEMICAL ENGINEERING SCIENCE Jones, G., Studt, F., Abild-Pedersen, F., Norskov, J. K., Bligaard, T. 2011; 66 (24): 6318-6323
  • Electronic shell structure and chemisorption on gold nanoparticles PHYSICAL REVIEW B Larsen, A. H., Kleis, J., Thygesen, K. S., Norskov, J. K., Jacobsen, K. W. 2011; 84 (24)
  • Optimizing Perovskites for the Water-Splitting Reaction SCIENCE Vojvodic, A., Norskov, J. K. 2011; 334 (6061): 1355-1356

    View details for DOI 10.1126/science.1215081

    View details for Web of Science ID 000297787700037

    View details for PubMedID 22158809

  • Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like JOURNAL OF PHYSICAL CHEMISTRY B Mogelhoj, A., Kelkkanen, A. K., Wikfedt, K. T., Schiotz, J., Mortensen, J. J., Pettersson, L. G., Lundqvist, B. I., Jacobsen, K. W., Nilsson, A., Norskov, J. K. 2011; 115 (48): 14149-14160

    Abstract

    The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal correlation terms. Inclusion of the more isotropic vdW interactions counteracts highly directional hydrogen bonds, which are enhanced by standard functionals. This brings about a softening of the microscopic structure of water, as seen from the broadening of angular distribution functions and, in particular, from the much lower and broader first peak in the oxygen-oxygen pair-correlation function (PCF) and loss of structure in the outer hydration shells. Inclusion of vdW interactions is shown to shift the balance of resulting structures from open tetrahedral to more close-packed. The resulting O-O PCF shows some resemblance with experiment for high-density water (Soper, A. K. and Ricci, M. A. Phys. Rev. Lett. 2000, 84, 2881), but not directly with experiment for ambient water. Considering the accuracy of the new functionals for interaction energies, we investigate whether the simulation protocol could cause the deviation. An O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from low-density liquid water, as extrapolated from experiments, reproduces near-quantitatively the experimental O-O PCF for ambient water. This suggests the possibility that the new functionals may be reliable and that instead larger-scale simulations in the NPT ensemble, where the density is allowed to fluctuate in accordance with proposals for supercooled water, could resolve the apparent discrepancy with the measured PCF.

    View details for DOI 10.1021/jp2040345

    View details for Web of Science ID 000297446200020

    View details for PubMedID 21806000

  • Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O-2 batteries JOURNAL OF CHEMICAL PHYSICS Viswanathan, V., Thygesen, K. S., Hummelshoj, J. S., Norskov, J. K., Girishkumar, G., McCloskey, B. D., Luntz, A. C. 2011; 135 (21)

    Abstract

    Non-aqueous Li-air or Li-O(2) cells show considerable promise as a very high energy density battery couple. Such cells, however, show sudden death at capacities far below their theoretical capacity and this, among other problems, limits their practicality. In this paper, we show that this sudden death arises from limited charge transport through the growing Li(2)O(2) film to the Li(2)O(2)-electrolyte interface, and this limitation defines a critical film thickness, above which it is not possible to support electrochemistry at the Li(2)O(2)-electrolyte interface. We report both electrochemical experiments using a reversible internal redox couple and a first principles metal-insulator-metal charge transport model to probe the electrical conductivity through Li(2)O(2) films produced during Li-O(2) discharge. Both experiment and theory show a "sudden death" in charge transport when film thickness is ~5 to 10 nm. The theoretical model shows that this occurs when the tunneling current through the film can no longer support the electrochemical current. Thus, engineering charge transport through Li(2)O(2) is a serious challenge if Li-O(2) batteries are ever to reach their potential.

    View details for DOI 10.1063/1.3663385

    View details for Web of Science ID 000298490700036

    View details for PubMedID 22149808

  • Trends in oxygen reduction and methanol activation on transition metal chalcogenides ELECTROCHIMICA ACTA Tritsaris, G. A., Norskov, J. K., Rossmeisl, J. 2011; 56 (27): 9783-9788
  • Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution CHEMCATCHEM Garcia-Mota, M., Vojvodic, A., Metiu, H., Man, I. C., Su, H., Rossmeisl, J., Norskov, J. K. 2011; 3 (10): 1607-1611
  • Finite Size Effects in Chemical Bonding: From Small Clusters to Solids CATALYSIS LETTERS Kleis, J., Greeley, J., Romero, N. A., Morozov, V. A., Falsig, H., Larsen, A. H., Lu, J., Mortensen, J. J., Dulak, M., Thygesen, K. S., Norskov, J. K., Jacobsen, K. W. 2011; 141 (8): 1067-1071
  • Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces SURFACE SCIENCE Durand, W. J., Peterson, A. A., Studt, F., Abild-Pedersen, F., Norskov, J. K. 2011; 605 (15-16): 1354-1359
  • Hydrogen evolution on Au(111) covered with submonolayers of Pd PHYSICAL REVIEW B Bjorketun, M. E., Karlberg, G. S., Rossmeisl, J., Chorkendorff, I., Wolfschmidt, H., Stimming, U., Norskov, J. K. 2011; 84 (4)
  • Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt CATALYSIS LETTERS Tritsaris, G. A., Greeley, J., Rossmeisl, J., Norskov, J. K. 2011; 141 (7): 909-913
  • Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces CHEMCATCHEM Man, I. C., Su, H., Calle-Vallejo, F., Hansen, H. A., Martinez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., Norskov, J. K., Rossmeisl, J. 2011; 3 (7): 1159-1165
  • On the behavior of Bronsted-Evans-Polanyi relations for transition metal oxides JOURNAL OF CHEMICAL PHYSICS Vojvodic, A., Calle-Vallejo, F., Guo, W., Wang, S., Toftelund, A., Studt, F., Martinez, J. I., Shen, J., Man, I. C., Rossmeisl, J., Bligaard, T., Norskov, J. K., Abild-Pedersen, F. 2011; 134 (24)

    Abstract

    Versatile Brønsted-Evans-Polanyi (BEP) relations are found from density functional theory for a wide range of transition metal oxides including rutiles and perovskites. For oxides, the relation depends on the type of oxide, the active site, and the dissociating molecule. The slope of the BEP relation is strongly coupled to the adsorbate geometry in the transition state. If it is final state-like the dissociative chemisorption energy can be considered as a descriptor for the dissociation. If it is initial state-like, on the other hand, the dissociative chemisorption energy is not suitable as descriptor for the dissociation. Dissociation of molecules with strong intramolecular bonds belong to the former and molecules with weak intramolecular bonds to the latter group. We show, for the prototype system La-perovskites, that there is a "cyclic" behavior in the transition state characteristics upon change of the active transition metal of the oxide.

    View details for DOI 10.1063/1.3602323

    View details for Web of Science ID 000292331900043

    View details for PubMedID 21721645

  • Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution NATURE MATERIALS Hou, Y., Abrams, B. L., Vesborg, P. C., Bjorketun, M. E., Herbst, K., Bech, L., Setti, A. M., Damsgaard, C. D., Pedersen, T., Hansen, O., Rossmeisl, J., Dahl, S., Norskov, J. K., Chorkendorff, I. 2011; 10 (6): 434-438

    Abstract

    The production of fuels from sunlight represents one of the main challenges in the development of a sustainable energy system. Hydrogen is the simplest fuel to produce and although platinum and other noble metals are efficient catalysts for photoelectrochemical hydrogen evolution, earth-abundant alternatives are needed for large-scale use. We show that bioinspired molecular clusters based on molybdenum and sulphur evolve hydrogen at rates comparable to that of platinum. The incomplete cubane-like clusters (Mo(3)S(4)) efficiently catalyse the evolution of hydrogen when coupled to a p-type Si semiconductor that harvests red photons in the solar spectrum. The current densities at the reversible potential match the requirement of a photoelectrochemical hydrogen production system with a solar-to-hydrogen efficiency in excess of 10%. The experimental observations are supported by density functional theory calculations of the Mo(3)S(4) clusters adsorbed on the hydrogen-terminated Si(100) surface, providing insights into the nature of the active site.

    View details for DOI 10.1038/NMAT3008

    View details for Web of Science ID 000290855100017

    View details for PubMedID 21516095

  • The role of transition metal interfaces on the electronic transport in lithium-air batteries CATALYSIS TODAY Chen, J., Hummelshoj, J. S., Thygesen, K. S., Myrdal, J. S., Norskov, J. K., Vegge, T. 2011; 165 (1): 2-9
  • Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility PHYSICAL REVIEW B Kelkkanen, A. K., Lundqvist, B. I., Norskov, J. K. 2011; 83 (11)
  • Universal Bronsted-Evans-Polanyi Relations for C-C, C-O, C-N, N-O, N-N, and O-O Dissociation Reactions CATALYSIS LETTERS Wang, S., Temel, B., Shen, J., Jones, G., Grabow, L. C., Studt, F., Bligaard, T., Abild-Pedersen, F., Christensen, C. H., Norskov, J. K. 2011; 141 (3): 370-373
  • The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions: An Electrochemical Impedance Spectroscopy Study LANGMUIR Bondarenko, A. S., Stephens, I. E., Hansen, H. A., Perez-Alonso, F. J., Tripkovic, V., Johansson, T. P., Rossmeisl, J., Norskov, J. K., Chorkendorff, I. 2011; 27 (5): 2058-2066

    Abstract

    The Pt(111)/electrolyte interface has been characterized during the oxygen reduction reaction (ORR) in 0.1 M HClO(4) using electrochemical impedance spectroscopy. The surface was studied within the potential region where adsorption of OH* and O* species occur without significant place exchange between the adsorbate and Pt surface atoms (0.45-1.15 V vs RHE). An equivalent electric circuit is proposed to model the Pt(111)/electrolyte interface under ORR conditions within the selected potential window. This equivalent circuit reflects three processes with different time constants, which occur simultaneously during the ORR at Pt(111). Density functional theory (DFT) calculations were used to correlate and interpret the results of the measurements. The calculations indicate that the coadsorption of ClO(4)* and Cl* with OH* is unlikely. Our analysis suggests that the two-dimensional (2D) structures formed in O(2)-free solution are also formed under ORR conditions.

    View details for DOI 10.1021/la1042475

    View details for Web of Science ID 000287624700069

    View details for PubMedID 21244087

  • First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions SURFACE SCIENCE Saadi, S., Hinnemann, B., Appel, C. C., Helveg, S., Abild-Pedersen, F., Norskov, J. K. 2011; 605 (5-6): 582-592
  • Density functional theory in surface chemistry and catalysis PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA Norskov, J. K., Abild-Pedersen, F., Studt, F., Bligaard, T. 2011; 108 (3): 937-943

    Abstract

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.

    View details for DOI 10.1073/pnas.1006652108

    View details for Web of Science ID 000286310300013

    View details for PubMedID 21220337

  • Universal transition state scaling relations for (de)hydrogenation over transition metals PHYSICAL CHEMISTRY CHEMICAL PHYSICS Wang, S., Petzold, V., Tripkovic, V., Kleis, J., Howalt, J. G., Skulason, E., Fernandez, E. M., Hvolbaek, B., Jones, G., Toftelund, A., Falsig, H., Bjorketun, M., Studt, F., Abild-Pedersen, F., Rossmeisl, J., Norskov, J. K., Bligaard, T. 2011; 13 (46): 20760-20765

    Abstract

    We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.

    View details for DOI 10.1039/c1cp20547a

    View details for Web of Science ID 000297071400029

    View details for PubMedID 21996683

  • The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions: An Electrochemical Impedance Spectroscopy Study Langmuir Bondarenko, A., S., Stephens, I., E.L., Hansen, H., A., Perez-Alonso, F., J., Tripkovic, V., Johansson, T., P., Norskov, J. K. 2011; 27: 2058
  • Hydrogen evolution on Au(111) covered with submonolayers of Pd Physical Review B Bjorketun, M., E., Karlberg, G., S., Rossmeisl, J., Chorkendorff, I., Wolfschmidt, H., Stimming, U., Norskov, J. K. 2011; 84: 045407
  • Electronic shell structure and chemisorption on gold nanoparticles Phys. Rev. B Larsen, A., H., Kleis, J., Thygesen, K., S., Nørskov, J., K., Jacobsen, K., W. 2011; 84: 245429
  • Bio-inspired co-catalysts bonded to a silicon photocathode for solar hydrogen evolution SOLAR HYDROGEN AND NANOTECHNOLOGY VI Hou, Y., Abrams, B. L., Vesborg, P. C., Bjorketun, M. E., Herbst, K., Bech, L., Seger, B., Pedersen, T., Hansen, O., Rossmeisl, J., Dahl, S., Norskov, J. K., Chorkendorff, I. 2011; 8109

    View details for DOI 10.1117/12.892994

    View details for Web of Science ID 000297588100014

  • Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility Phys. Rev B Kelkkanen, A., K., Lundqvist, B., I., Nørskov, J., K. 2011; 83: 113401
  • Optimizing Perovskites for the Water-Splitting Reaction Science Vojvodicand, A., Nørskov, J., K. 2011; 334: 1355
  • Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4 ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Grabow, L. C., Studt, F., Abild-Pedersen, F., Petzold, V., Kleis, J., Bligaard, T., Norskov, J. K. 2011; 50 (20): 4601-4605

    View details for DOI 10.1002/anie.201100353

    View details for Web of Science ID 000290663600007

    View details for PubMedID 21500324

  • A multifaceted approach to hydrogen storage PHYSICAL CHEMISTRY CHEMICAL PHYSICS Churchard, A. J., Banach, E., Borgschulte, A., Caputo, R., Chen, J., Clary, D. C., Fijalkowski, K. J., Geerlings, H., Genova, R. V., Grochala, W., Jaron, T., Juanes-Marcos, J. C., Kasemo, B., Kroes, G., Ljubic, I., Naujoks, N., Norskov, J. K., Olsen, R. A., Pendolino, F., Remhof, A., Romanszki, L., Tekin, A., Vegge, T., Zach, M., Zuettel, A. 2011; 13 (38): 16955-16972

    Abstract

    The widespread adoption of hydrogen as an energy carrier could bring significant benefits, but only if a number of currently intractable problems can be overcome. Not the least of these is the problem of storage, particularly when aimed at use onboard light-vehicles. The aim of this overview is to look in depth at a number of areas linked by the recently concluded HYDROGEN research network, representing an intentionally multi-faceted selection with the goal of advancing the field on a number of fronts simultaneously. For the general reader we provide a concise outline of the main approaches to storing hydrogen before moving on to detailed reviews of recent research in the solid chemical storage of hydrogen, and so provide an entry point for the interested reader on these diverse topics. The subjects covered include: the mechanisms of Ti catalysis in alanates; the kinetics of the borohydrides and the resulting limitations; novel transition metal catalysts for use with complex hydrides; less common borohydrides; protic-hydridic stores; metal ammines and novel approaches to nano-confined metal hydrides.

    View details for DOI 10.1039/c1cp22312g

    View details for Web of Science ID 000295128000006

    View details for PubMedID 21887432

  • Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations (vol 114, pg 18182, 2010) JOURNAL OF PHYSICAL CHEMISTRY C Skulason, E., Tripkovic, V., Bjoerketun, M. E., Gudmundsdottir, S., Karlberg, G., Rossmeisl, J., Bligaard, T., Jonsson, H., Norskov, J. K. 2010; 114 (50): 22374-22374

    View details for DOI 10.1021/jp110913n

    View details for Web of Science ID 000285236800067

  • The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations ELECTROCHIMICA ACTA Tripkovic, V., Skulason, E., Siahrostami, S., Norskov, J. K., Rossmeisl, J. 2010; 55 (27): 7975-7981
  • Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations JOURNAL OF PHYSICAL CHEMISTRY C Skulason, E., Tripkovic, V., Bjorketun, M. E., Gudmundsdottir, S., Karlberg, G., Rossmeisl, J., Bligaard, T., Jonsson, H., Norskov, J. K. 2010; 114 (42): 18182-18197

    View details for DOI 10.1021/jp1048887

    View details for Web of Science ID 000283110700025

  • How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels ENERGY & ENVIRONMENTAL SCIENCE Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., Norskov, J. K. 2010; 3 (9): 1311-1315

    View details for DOI 10.1039/c0ee00071j

    View details for Web of Science ID 000282334000016

  • CO oxidation on PdO surfaces JOURNAL OF CHEMICAL PHYSICS Hirvi, J. T., Kinnunen, T. J., Suvanto, M., Pakkanen, T. A., Norskov, J. K. 2010; 133 (8)

    Abstract

    Density functional calculations were performed in order to investigate CO oxidation on two of the most stable bulk PdO surfaces. The most stable PdO(100) surface, with oxygen excess, is inert against CO adsorption, whereas strong adsorption on the stoichiometric PdO(101) surface leads to favorable oxidation via the Langmuir-Hinshelwood mechanism. The reaction with a surface oxygen atom has an activation energy of 0.66 eV, which is comparable to the lowest activation energies observed on metallic surfaces. However, the reaction rate may be limited by the coverage of molecular oxygen. Actually, the reaction with the site blocking molecular oxygen is slightly more favorable, enabling also possible formation of carbonate surface species at low temperatures. The extreme activity of strongly bonded surface oxygen atoms is more greatly emphasized on the PdO(100)-O surface. The direct reaction without adsorption, following the Eley-Rideal mechanism and taking advantage of the reaction tunnel provided by the adjacent palladium atom, has an activation energy of only 0.24 eV. The reaction mechanism and activation energy for the palladium activated CO oxidation on the most stable PdO(100)-O surface are in good agreement with experimental observations.

    View details for DOI 10.1063/1.3464481

    View details for Web of Science ID 000281743800038

    View details for PubMedID 20815587

  • On the Role of Metal Step-Edges in Graphene Growth JOURNAL OF PHYSICAL CHEMISTRY C Saadi, S., Abild-Pedersen, F., Helveg, S., Sehested, J., Hinnemann, B., Appel, C. C., Norskov, J. K. 2010; 114 (25): 11221-11227

    View details for DOI 10.1021/jp1033596

    View details for Web of Science ID 000278982300031

  • Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method JOURNAL OF PHYSICS-CONDENSED MATTER Enkovaara, J., Rostgaard, C., Mortensen, J. J., Chen, J., Dulak, M., Ferrighi, L., Gavnholt, J., Glinsvad, C., Haikola, V., Hansen, H. A., Kristoffersen, H. H., Kuisma, M., Larsen, A. H., Lehtovaara, L., Ljungberg, M., Lopez-Acevedo, O., Moses, P. G., Ojanen, J., Olsen, T., Petzold, V., Romero, N. A., Stausholm-Moller, J., Strange, M., Tritsaris, G. A., Vanin, M., Walter, M., Hammer, B., Hakkinen, H., Madsen, G. K., Nieminen, R. M., Norskov, J. K., Puska, M., Rantala, T. T., Schiotz, J., Thygesen, K. S., Jacobsen, K. W. 2010; 22 (25)

    Abstract

    Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, namely the linear-response and the time propagation schemes. Electron transport calculations under finite-bias conditions can be performed with GPAW using non-equilibrium Green functions and the localized basis set. In addition to the basic features of the real-space PAW method, we also describe the implementation of selected exchange-correlation functionals, parallelization schemes, ΔSCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals.

    View details for DOI 10.1088/0953-8984/22/25/253202

    View details for Web of Science ID 000278613100002

    View details for PubMedID 21393795

  • Understanding Trends in Catalytic Activity: The Effect of Adsorbate-Adsorbate Interactions for CO Oxidation Over Transition Metals TOPICS IN CATALYSIS Grabow, L. C., Hvolbaek, B., Norskov, J. K. 2010; 53 (5-6): 298-310
  • Self Blocking of CO Dissociation on a Stepped Ruthenium Surface TOPICS IN CATALYSIS Vendelbo, S. B., Johansson, M., Mowbray, D. J., Andersson, M. P., Abild-Pedersen, F., Nielsen, J. H., Norskov, J. K., Chorkendorff, I. 2010; 53 (5-6): 357-364
  • Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme INORGANIC CHEMISTRY Kjaergaard, C. H., Rossmeisl, J., Norskov, J. K. 2010; 49 (8): 3567-3572

    Abstract

    In this paper, we present a method to directly compare the energy levels of intermediates in enzymatic and inorganic oxygen reduction catalysts. We initially describe how the energy levels of a Pt(111) catalyst, operating at pH = 0, are obtained. By a simple procedure, we then convert the energy levels of cytochrome c oxidase (CcO) models obtained at physiological pH = 7 to the energy levels at pH = 0, which allows for comparison. Furthermore, we illustrate how different bias voltages will affect the free-energy landscapes of the catalysts. This allows us to determine the so-called theoretical overpotential of each system, which is shown to be significantly lower for the enzymatic catalysts compared to the inorganic Pt(111) catalyst. Finally, we construct theoretical polarization curves for the CcO models, in order to illustrate the effect of the low overpotentials on turnover rates per site.

    View details for DOI 10.1021/ic900798q

    View details for Web of Science ID 000276556900003

    View details for PubMedID 20380458

  • Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery JOURNAL OF CHEMICAL PHYSICS Hummelshoj, J. S., Blomqvist, J., Datta, S., Vegge, T., Rossmeisl, J., Thygesen, K. S., Luntz, A. C., Jacobsen, K. W., Norskov, J. K. 2010; 132 (7)

    Abstract

    We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of the overpotential for both processes. We also address the question of electron conductivity through the Li(2)O(2) electrode and show that in the presence of Li vacancies Li(2)O(2) becomes a conductor.

    View details for DOI 10.1063/1.3298994

    View details for Web of Science ID 000274756000001

    View details for PubMedID 20170208

  • Ammonia dynamics in magnesium ammine from DFT and neutron scattering ENERGY & ENVIRONMENTAL SCIENCE Tekin, A., Hummelshoj, J. S., Jacobsen, H. S., Sveinbjornsson, D., Blanchard, D., Norskov, J. K., Vegge, T. 2010; 3 (4): 448-456

    View details for DOI 10.1039/b921442a

    View details for Web of Science ID 000276378000009

  • How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels Energy and Environm. Sci. Peterson, A., A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., Nørskov, J., K. 2010; 3: 1311
  • Green Gold Catalysis Science Christensen, C., H., Nørskov, J., K. 2010; 327: 278
  • CO oxidation on PdO surfaces J. Chem. Phys Hirvi, J., T., Kinnunen, T., J.J., Suvanto, M., Pakkanen, T., Tapani, A., Nørskov, J., K. 2010; 133: 084704
  • Elementary oxygen electrode reactions in the aprotic Li-air battery J. Chem. Phys Hummelshøj, J., S., Blomqvist, J., Datta, S., Vegge, T., Rossmeisl, J., Thygesen, K., S., Norskov, J. K. 2010; 132: 071101
  • Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method J. Phys. - Cond. Mat Enkovaara, J., Rostgaard, C., Mortensen, J., J., Chen, J., Dulak, M., Ferrighi, L., Norskov, J. K. 2010; 22: 253202
  • Understanding Trends in Catalytic Activity: The Effect of Adsorbate-Adsorbate Interactions for CO Oxidation Over Transition Metals Topics Catal Grabow, L., C., Hvolbaek, B., Nørskov, J., K. 2010; 53: 298
  • Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme Inorg. Chem Kjaergaard, C., H., Rossmeisl, J., Nørskov, J., K. 2010; 49: 3567
  • Self Blocking of CO Dissociation on a Stepped Ruthenium Surface Topics Catal Vendelbo, S., B., Johansson, M., Mowbray, D., J., Andersson, M., P., Abild-Pedersen, F., Nielsen, J., H., Norskov, J. K. 2010; 53: 537
  • On the role of Metal Step-Edges in Graphene Growth J. Phys. Chem C Saadi, S., Abild-Pedersen, F., Helveg, S., Sehested, J., Hinnemann, B., Appel, C., C. 2010; 114: 11221
  • The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculation Eletrochem. Acta Tripkovic, V., Skulason, E., Siahrostami, S., Nørskov, J., K., Rossmeisl, J. 2010; 55: 7975
  • Ammonia dynamics in magnesium ammine from DFT and neutron scattering Energy and Env, Sci Tekin, A., Hummelshøj, J., S., Jacobsen, H., S., Sveinbjornsson, D., Blanchard, D., Nørskov, J., K. 2010; 3: 448
  • The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study JOURNAL OF CATALYSIS Moses, P. G., Hinnemann, B., Topsoe, H., Norskov, J. K. 2009; 268 (2): 201-208
  • Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces JOURNAL OF PHYSICAL CHEMISTRY C Rempel, J., Greeley, J., Hansen, L. B., Nielsen, O. H., Norskov, J. K., Mavrikakis, M. 2009; 113 (48): 20623-20631

    View details for DOI 10.1021/jp904108c

    View details for Web of Science ID 000272038600017

  • Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers JOURNAL OF CHEMICAL PHYSICS Kelkkanen, A. K., Lundqvist, B. I., Norskov, J. K. 2009; 131 (4)

    Abstract

    A recent extensive study has investigated how various exchange-correlation (XC) functionals treat hydrogen bonds in water hexamers and has shown traditional generalized gradient approximation and hybrid functionals used in density-functional (DF) theory to give the wrong dissociation-energy trend of low-lying isomers and van der Waals (vdW) dispersion forces to give key contributions to the dissociation energy. The question raised whether functionals that incorporate vdW forces implicitly into the XC functional predict the correct lowest-energy structure for the water hexamer and yield accurate total dissociation energy is here answered affirmatively for the vdW-DF [M. Dion et al., Phys. Rev. Lett.92, 246401 (2004)].

    View details for DOI 10.1063/1.3193462

    View details for Web of Science ID 000268613700100

    View details for PubMedID 19655929

  • Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles SURFACE SCIENCE Hellman, A., Honkala, K., Remediakis, I. N., Logadottir, A., Carlsson, A., Dahl, S., Christensen, C. H., Norskov, J. K. 2009; 603 (10-12): 1731-1739
  • Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Bronsted-Evans-Polanyi Relations JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Ferrin, P., Simonetti, D., Kandoi, S., Kunkes, E., Dumesic, J. A., Norskov, J. K., Mavrikakis, M. 2009; 131 (16): 5809-5815

    Abstract

    Applying density functional theory (DFT) calculations to the rational design of catalysts for complex reaction networks has been an ongoing challenge, primarily because of the high computational cost of these calculations. Certain correlations can be used to reduce the number and complexity of DFT calculations necessary to describe trends in activity and selectivity across metal and alloy surfaces, thus extending the reach of DFT to more complex systems. In this work, the well-known family of Brønsted-Evans-Polanyi (BEP) correlations, connecting minima with maxima in the potential energy surface of elementary steps, in tandem with a scaling relation, connecting binding energies of complex adsorbates with those of simpler ones (e.g., C, O), is used to develop a potential-energy surface for ethanol decomposition on 10 transition metal surfaces. Using a simple kinetic model, the selectivity and activity on a subset of these surfaces are calculated. Experiments on supported catalysts verify that this simple model is reasonably accurate in describing reactivity trends across metals, suggesting that the combination of BEP and scaling relations may substantially reduce the cost of DFT calculations required for identifying reactivity descriptors of more complex reactions.

    View details for DOI 10.1021/ja8099322

    View details for Web of Science ID 000265460200029

    View details for PubMedID 19334787

  • Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction JOURNAL OF PHYSICAL CHEMISTRY C Greeley, J., Norskov, J. K. 2009; 113 (12): 4932-4939

    View details for DOI 10.1021/jp808945y

    View details for Web of Science ID 000264349100032

  • Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2 JOURNAL OF CHEMICAL PHYSICS Moses, P. G., Mortensen, J. J., Lundqvist, B. I., Norskov, J. K. 2009; 130 (10)

    Abstract

    Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS(2) surfaces and that DFT with a recently developed exchange-correlation functional (vdW-DF) accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine, quinoline, benzene, and naphthalene on the basal plane of MoS(2), showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 A for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions. Furthermore, the manifold of adsorption-energy values allows trend analyses to be made, and they are found to have a linear correlation with the number of main atoms.

    View details for DOI 10.1063/1.3086040

    View details for Web of Science ID 000264281800035

    View details for PubMedID 19292551

  • First-principles investigations of the Ni3Sn alloy at steam reforming conditions SURFACE SCIENCE Saadi, S., Hinnemann, B., Helveg, S., Appel, C. C., Abild-Pedersen, F., Norskov, J. K. 2009; 603 (5): 762-770
  • Formation energies of rutile metal dioxides using density functional theory PHYSICAL REVIEW B Martinez, J. I., Hansen, H. A., Rossmeisl, J., Norskov, J. K. 2009; 79 (4)
  • Rate control and Reaction Engineering Science Nørskov, J., K., Bligaard, T., Kleis, J. 2009; 324: 1655
  • Bond control in surface reactions Nature Nørskov, J., K., Abild-Pedersen, F. 2009; 461: 1223
  • Density functional study of the adsorption and van der Waals binding o aromatic and conjugated compounds on the basal plane of MoS2 J. Chem. Phys Moses, P., G., Mortensen, J., J., Lundqvist, B., I., Nørskov, J., K. 2009; 130: 104709
  • Towards the computational design of solid catalysts Nature Chemistry Nørskov, J., K., Bligaard, T., Rossmeisl, J., Christensen, C., H. 2009; 1
  • Magnetic edge states in MoS2 characterized usin density-functional theory Phys. Rev. B Vojvodic, A., Hinnemann, B., Nørskov, J., K. 2009; 80: 125416
  • Formation energies of rutile metal dioxides using density functional theory Phys. Rev. B Martinez, J., I., Hansen, H., A., Rossmeisl, J., Nørskov, J., K. 2009; 79: 045120
  • Experimental and computational studies on structural transitions in the LiBH4-Lil pseudobinary system Appl. Phys. Lett Oguchi, H., Matsuo, M., Hummelshøj, J., S., Vegge, T., Nørskov, J., K., Sato, T. 2009; 94: 141912
  • DFT based screeningof ternary alkali-transition metal borohydrides – a computational materials design study J. Chem.Phys Hummelshøj, J., S., Landis, D., D., Voss, J., Jiang, T., Tekin, A., Bork, N., Norskov, J. K. 2009; 131: 014101
  • Density functional for van der Waals forces accounts forhydrogen bond in benchmark set of water hexamers J. Chem. Phys Kelkkanen, A., K., Lundqvist, B., I., Nørskov, J., K. 2009; 131: 046102
  • Alloys of platinum and early transition metals as oxygenreduction electrocatalysts Nature Chemistry Greeley, J., Stephens, I., E.L., Bondarenko, A., S., Johansson, T., P., Hansen, H., A., Jaramillo, T., F., Norskov, J. K. 2009; 1: 552
  • Trends inCO oxidation rates for metal nanopartickles and close-packed, stepped, and kinked surfaces J. Phys.Chem. C. Jiang, T., Mowbray, D., J., Dobrin, S., Falsig, H., Hvolbæk, B., Bligaard, T., Norskov, J. K. 2009; 113: 10548
  • Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces J. Phys. Chem Rempel, J., Greeley, J., Hansen, L., B., Nielsen, O., H., Nørskov, J., K., Mavrikakis, M. 2009; 113: 20623
  • Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Bronsted-Evans-Polanyi Relations J. Am. Chem. Soc Ferrin, P., Simonetti, D., Kandoi, S., Kunkes, E., Dumesic, J., A., Nørskov, J., K. 2009; 131: 5809
  • The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study J. Catal Moses, P., G., Hinnemann, B., Topsoe, H., Nørskov, J., K. 2009; 268: 201
  • First-principles investigations of the Ni3Sn alloy at steam reforming conditions Surf. Sci Saadi, S., Hinnemann, B., Helveg, S., Appel, C., C., Abild-Pedersen, F., Nørskov, J., K. 2009; 603: 762
  • Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction J. Phys. Chem. B Greeley, J., Nørskov, J., K. 2009; 113: 4932
  • Modeling the electrified solid-liquid interface CHEMICAL PHYSICS LETTERS Rossmeisl, J., Skulason, E., Bjorketun, M. E., Tripkovic, V., Norskov, J. K. 2008; 466 (1-3): 68-71
  • The nature of the active site in heterogeneous metal catalysis CHEMICAL SOCIETY REVIEWS Norskov, J. K., Bligaard, T., Hvolbaek, B., Abild-Pedersen, F., Chorkendorff, I., Christensen, C. H. 2008; 37 (10): 2163-2171

    Abstract

    This tutorial review, of relevance for the surface science and heterogeneous catalysis communities, provides a molecular-level discussion of the nature of the active sites in metal catalysis. Fundamental concepts such as "Brønsted-Evans-Polanyi relations" and "volcano curves" are introduced, and are used to establish a strict partitioning between the so-called "electronic" and "geometrical" effects. This partitioning is subsequently employed as the basis for defining the concept "degree of structure sensitivity" which can be used when analyzing the structure sensitivity of catalytic reactions.

    View details for DOI 10.1039/b800260f

    View details for Web of Science ID 000259505600003

    View details for PubMedID 18818819

  • First principles calculations and experimental insight into methane steam reforming over transition metal catalysts JOURNAL OF CATALYSIS Jones, G., Jakobsen, J. G., Shim, S. S., Kleis, J., Andersson, M. P., Rossmeisl, J., Abild-Pedersen, F., Bligaard, T., Helveg, S., Hinnemann, B., Rostrup-Nielsen, J. R., Chorkendorff, I., Sehested, J., Norskov, J. K. 2008; 259 (1): 147-160
  • Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction (A perspective on the article, "Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces", by AU Nilekar and M. Mavrikakis) SURFACE SCIENCE Rossmeisl, J., Norskov, J. K. 2008; 602 (14): 2337-2338
  • Indirect, reversible high-density hydrogen storage in compact metal ammine salts JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Sorensen, R. Z., Hummelshoj, J. S., Klerke, A., Reves, J. B., Vegge, T., Norskov, J. K., Christensen, C. H. 2008; 130 (27): 8660-8668

    Abstract

    The indirect hydrogen storage capabilities of Mg(NH 3) 6Cl 2, Ca(NH 3) 8Cl 2, Mn(NH 3) 6Cl 2, and Ni(NH 3) 6Cl 2 are investigated. All four metal ammine chlorides can be compacted to solid tablets with densities of at least 95% of the crystal density. This gives very high indirect hydrogen densities both gravimetrically and volumetrically. Upon heating, NH 3 is released from the salts, and by employing an appropriate catalyst, H 2 can be released corresponding to up to 9.78 wt % H and 0.116 kg H/L for the Ca(NH 3) 8Cl 2 salt. The NH 3 release from all four salts is investigated using temperature-programmed desorption employing different heating rates. The desorption is found mainly to be limited by heat transfer, indicating that the desorption kinetics are extremely fast for all steps. During desorption from solid tablets of Mg(NH 3) 6Cl 2, Mn(NH 3) 6Cl 2, and Ni(NH 3) 6Cl 2, nanoporous structures develop, which facilitates desorption from the interior of large, compact tablets. Density functional theory calculations reproduce trends in desorption enthalpies for the systems studied, and a mechanism in which individual chains of the ammines are released from the surface of the crystal is proposed to explain the fast absorption/desorption processes.

    View details for DOI 10.1021/ja076762c

    View details for Web of Science ID 000257358300029

    View details for PubMedID 18549216

  • Oxidation and photo-oxidation of water on TiO2 surface JOURNAL OF PHYSICAL CHEMISTRY C Valdes, A., Qu, Z., Kroes, G., Rossmeisl, J., Norskov, J. K. 2008; 112 (26): 9872-9879

    View details for DOI 10.1021/jp711929d

    View details for Web of Science ID 000257155200049

  • Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene SCIENCE Studt, F., Abild-Pedersen, F., Bligaard, T., Sorensen, R. Z., Christensen, C. H., Norskov, J. K. 2008; 320 (5881): 1320-1322

    Abstract

    The removal of trace acetylene from ethylene is performed industrially by palladium hydrogenation catalysts (often modified with silver) that avoid the hydrogenation of ethylene to ethane. In an effort to identify catalysts based on less expensive and more available metals, density functional calculations were performed that identified relations in heats of adsorption of hydrocarbon molecules and fragments on metal surfaces. This analysis not only verified the facility of known catalysts but identified nickel-zinc alloys as alternatives. Experimental studies demonstrated that these alloys dispersed on an oxide support were selective for acetylene hydrogenation at low pressures.

    View details for DOI 10.1126/science.1156660

    View details for Web of Science ID 000256441100039

    View details for PubMedID 18535238

  • Ammonia for hydrogen storage: challenges and opportunities JOURNAL OF MATERIALS CHEMISTRY Klerke, A., Christensen, C. H., Norskov, J. K., Vegge, T. 2008; 18 (20): 2304-2310

    View details for DOI 10.1039/b720020j

    View details for Web of Science ID 000256353600003

  • A molecular view of heterogeneous catalysis JOURNAL OF CHEMICAL PHYSICS Christensen, C. H., Norskov, J. K. 2008; 128 (18)

    Abstract

    The establishment of a molecular view of heterogeneous catalysis has been hampered for a number of reasons. There are, however, recent developments, which show that we are now on the way towards reaching a molecular-scale picture of the way solids work as catalysts. By a combination of new theoretical methods, detailed experiments on model systems, and synthesis and in situ characterization of nano-structured catalysts, we are witnessing the first examples of complete atomic-scale insight into the structure and mechanism of surface-catalyzed reactions. This insight has already proven its value by enabling a rational design of new catalysts. We illustrate this important development in heterogeneous catalysis by highlighting recent examples of catalyst systems for which it has been possible to achieve such a detailed understanding. In particular, we emphasize examples where this progress has made it possible to propose entirely new catalysts, which have then been proven experimentally to exhibit improved performance in terms of catalytic activity or selectivity.

    View details for DOI 10.1063/1.2839299

    View details for Web of Science ID 000255983500003

    View details for PubMedID 18532788

  • Using scaling relations to understand trends in the catalytic activity of transition metals JOURNAL OF PHYSICS-CONDENSED MATTER Jones, G., Bligaard, T., Abild-Pedersen, F., Norskov, J. K. 2008; 20 (6)

    Abstract

    A method is developed to estimate the potential energy diagram for a full catalytic reaction for a range of late transition metals on the basis of a calculation (or an experimental determination) for a single metal. The method, which employs scaling relations between adsorption energies, is illustrated by calculating the potential energy diagram for the methanation reaction and ammonia synthesis for 11 different metals on the basis of results calculated for Ru. It is also shown that considering the free energy diagram for the reactions, under typical industrial conditions, provides additional insight into reactivity trends.

    View details for DOI 10.1088/0953-8984/20/6/064239

    View details for Web of Science ID 000252927300040

    View details for PubMedID 21693900

  • Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism JOURNAL OF PHYSICS-CONDENSED MATTER Hinnemann, B., Moses, P. G., Norskov, J. K. 2008; 20 (6)

    Abstract

    The present article will highlight some recent density functional theory (DFT) studies of hydrodesulfurization (HDS) catalysts. It will be summarized how DFT in combination with experimental studies can give a detailed picture of the structure of the active phase. Furthermore, we have used DFT to investigate the reaction pathway for thiophene HDS, and we find that the reaction entails a complex interplay of different active sites, depending on reaction conditions. An investigation of pyridine inhibition confirmed some of these results. These fundamental insights constitute a basis for rational improvement of HDS catalysts, as they have provided important structure-activity relationships.

    View details for DOI 10.1088/0953-8984/20/6/064236

    View details for Web of Science ID 000252927300037

    View details for PubMedID 21693897

  • Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: Insight into mechanistic, structural and particle size effects CATALYSIS TODAY Besenbacher, F., Brorson, M., Clausen, B. S., Helveg, S., Hinnemann, B., Kibsgaard, J., Lauritsen, J. V., Moses, P. G., Norskov, J. K., Topsoe, H. 2008; 130 (1): 86-96
  • Indirect, reversible high-density hydrogen storage in compact metal ammine salts J. Am. Chem. Soc Sørensen, R., Z., Hummelshøj, J., S., Klerke, A., Reves, J., B., Vegge, T., Nørskov, J., K. 2008; 130: 8660
  • Hydrogen evolution on nano-particulate transition metal sulfides Faraday Discussions Bonde, J., Moses, P., G., Jaramillo, T., F., Nørskov, J., K., Chorkendorff, I. 2008; 140: 219
  • Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT Phys. Chem. Chem. Phys Hansen, H., A., Rossmeisl, J., Nørskov, J., K. 2008; 10: 3722
  • Structure sensitivity of the methanation reaction: H2 induced CO dissociation on nickel surfaces J.Catal Andersson, M., P., Abild-Pedersen, F., Remediakis, I., N., Bligaard, T., Jones, G., Engbæk, J., Norskov, J. K. 2008; 255: 6
  • Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism J. Phys. Condens. Matter Hinnemann, B., Moses, P., G., Nørskov, J., K. 2008; 20: 064236
  • Steady state oxygen reduction and cyclic voltammetry Faraday Discussions Rossmeisl, J., Karlberg, G., S., Jaramillo, T., Nørskov, J., K. 2008; 140: 337
  • Ammonia for hydrogen storage: challenges and opportunities J. Mater. Chem Klerke, A., Christensen, C., H., Nørskov, J., K., Vegge, T. 2008; 18: 2304
  • Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene Science Studt, F., Abild-Pedersen, F., Bligaard T, T., Sørensen, R.Z., Christensen, C., H., Nørskov, J., K. 2008; 320: 1320
  • First Principles Calculations and Experimental Insight into Methane Steam Reforming over Transition Metal Catalysts J. Catal Jones, G., Jakobsen, J., G., Shim, S., S., Kleis, J., Andersson, M., P., Rossmeisl, J., Norskov, J. K. 2008; 259: 147
  • Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction (A perspective on the article, "Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces", by A.U. Nilekar and M. Mavrikakis) Surf. Sci Rossmeisl, J., Nørskov, J., K. 2008; 602: 2337
  • BEP-relations for N2 dissociation over stepped transition metal and alloy surfaces Phys. Chem. Chem. Phys Munter, T., R., Bligaard, T., Christensen, C., H., Nørskov, J., K. 2008; 10: 5202
  • A molecular view of heterogeneous catalysis J. Chem. Phys Christensen, C., H., Nørskov, J., K. 2008; 128: 182503
  • Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces Ang. Chem. Intl. Edit. Fernandez, E., M., Moses, P., G., Toftelund, A., Hansen, H., A., Martinez, J., I., Abild-Pedersen, F., Norskov, J. K. 2008; 47: 4683
  • Trends in the catalytic CO oxidation activity of nanoparticles Ang. Chem. Intl. Edit. Falsig, H., Hvolbæk, B., Kristensen, I., S., Jiang, T., Bligaard, T., Christensen, C., H., Norskov, J. K. 2008; 47: 4835
  • On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene Angew. Chem. Int. Studt, F., Abild-Pedersen, F., Bligaard, T., Sørensen, R., Z., Christensen, C., H., Nørskov, J., K. 2008; 47: 9299
  • The Nature of the active site in heterogeneous metal catalysis Chem. Soc. Rev. Nørskov, J., K., Bligaard, T., Hvolbæk, B., Abild-Pedersen, F., Chorkendorff, I., Christensen, C., H. 2008; 37: 2163
  • The nature of the active site in heterogeneous metal catalysis Chem. Soc. Rev Nørskov, J., K., Bligaard, T., Hvolbæk, B., Abild-Pedersen, F., Chorkendorff, I., Christensen, C., H. 2008; 37: 2163
  • Oxidation and photo-oxidation of water on TiO2 surface J. Phys. Chem Valdes, A., Qu, Z., W., Kroes, G., J., Rossmeisl, J., Nørskov, J., K. 2008; 112: 9872
  • Modeling the electrified solid–liquid interface Chem. Phys. Lett Rossmeisl, J., Skulason, E., Björketun, M., E., Tripkovic, V., Nørskov, J., K. 2008; 466: 68
  • Using scaling relations to understand trends in the catalytic activity of transition metals J. Phys. Condens. Matter Jones, G., Bligaard, T., Abild-Pedersen, F., Nørskov, J., K. 2008; 20: 064239
  • Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: Insight into mechanistic, structural and particle size effects Catal. Today Besenbacher, F., Brorson, M., Clausen, B., S., Helveg, S., Hinnemann, B., Kibsgaard, J., Norskov, J. K. 2008; 130: 86
  • Steady state oxygen reduction and cyclic voltammetry FARADAY DISCUSSIONS Rossmeisl, J., Karlberg, G. S., Jaramillo, T., Norskov, J. K. 2008; 140: 337-346

    Abstract

    The catalytic activity of Pt and Pt3Ni for the oxygen reduction reaction is investigated by applying a Sabatier model based on density functional calculations. We investigate the role of adsorbed OH on the activity, by comparing cyclic voltammetry obtained from theory with previously published experimental results with and without molecular oxygen present. We find that the simple Sabatier model predicts both the potential dependence of the OH coverage and the measured current densities seen in experiments, and that it offers an understanding of the oxygen reduction reaction (ORR) at the atomic level. To investigate kinetic effects we develop a simple kinetic model for ORR. Whereas kinetic corrections only matter close to the volcano top, an interesting outcome of the kinetic model is a first order dependence on the oxygen pressure. Importantly, the conclusion obtained from the simple Sabatier model still persists: an intermediate binding of OH corresponds to the highest catalytic activity, i.e. Pt is limited by a too strong OH binding and Pt3Ni is limited by a too weak OH binding.

    View details for DOI 10.1039/b802129e

    View details for Web of Science ID 000260437800023

    View details for PubMedID 19213325

  • Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT PHYSICAL CHEMISTRY CHEMICAL PHYSICS Hansen, H. A., Rossmeisl, J., Norskov, J. K. 2008; 10 (25): 3722-3730

    Abstract

    Based on density functional theory calculations we investigate the electrochemically most stable surface structures as a function of pH and electrostatic potential for Pt(111), Ag(111) and Ni(111), and we construct surface Pourbaix diagrams. We study the oxygen reduction reaction (ORR) on the different surface structures and calculate the free energy of the intermediates. We estimate their catalytic activity for ORR by determining the highest potential at which all ORR reaction steps reduce the free energy. We obtain self-consistency in the sense that the surface is stable under the potential at which that particular surface can perform ORR. Using the self consistent surfaces, the activity of the very reactive Ni surface changes dramatically, whereas the activity of the more noble catalysts Pt and Ag remains unchanged. The reason for this difference is the oxidation of the reactive surface. Oxygen absorbed on the surface shifts the reactivity towards the weak binding region, which in turn increases the activity. The oxidation state of the surface and the ORR potential are constant versus the reversible hydrogen electrode (RHE). The dissolution potential in acidic solution, on the other hand, is constant vs. the standard hydrogen electrode (SHE). For Ag, this means that where the potential for dissolution and ORR are about the same at pH = 0, Ag becomes more stable relative to RHE as pH is increased. Hence the pH dependent stability offers an explanation for the possible use of Ag in alkaline fuel cell cathodes.

    View details for DOI 10.1039/b803956a

    View details for Web of Science ID 000256877200014

    View details for PubMedID 18563233

  • Trends in the catalytic CO oxidation activity of nanoparticles ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Falsig, H., Hvolbaek, B., Kristensen, I. S., Jiang, T., Bligaard, T., Christensen, C. H., Norskov, J. K. 2008; 47 (26): 4835-4839

    View details for DOI 10.1002/anie.200801479

    View details for Web of Science ID 000257040800006

    View details for PubMedID 18496809

  • Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Fernandez, E. M., Moses, P. G., Toftelund, A., Hansen, H. A., Martinez, J. I., Abild-Pedersen, F., Kleis, J., Hinnemann, B., Rossmeisl, J., Bligaard, T., Norskov, J. K. 2008; 47 (25): 4683-4686

    View details for DOI 10.1002/anie.200705739

    View details for Web of Science ID 000256894600012

    View details for PubMedID 18484577

  • On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Studt, F., Abild-Pedersen, F., Bligaard, T., Sorensen, R. Z., Christensen, C. H., Norskov, J. K. 2008; 47 (48): 9299-9302

    View details for DOI 10.1002/anie.200802844

    View details for Web of Science ID 000261445900023

    View details for PubMedID 18833559

  • Comparing electrochemical and biological water splitting JOURNAL OF PHYSICAL CHEMISTRY C Rossmeisl, J., Dimitrievski, K., Siegbahn, P., Norskov, J. K. 2007; 111 (51): 18821-18823

    View details for DOI 10.1021/jp077210j

    View details for Web of Science ID 000251830200001

  • Direct NO decomposition over stepped transition-metal surfaces PURE AND APPLIED CHEMISTRY Falsig, H., Bligaard, T., Christensen, C. H., Norskov, J. K. 2007; 79 (11): 1895-1903
  • Size-specific chemistry on bimetallic surfaces: A combined experimental and theoretical study CHEMPHYSCHEM Ruff, M., Takehiro, N., Liu, P., Norskov, J. K., Behm, R. J. 2007; 8 (14): 2068-2071

    View details for DOI 10.1002/cphc.200700070

    View details for Web of Science ID 000250253500004

    View details for PubMedID 17806131

  • Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles PHYSICAL REVIEW LETTERS Karlberg, G. S., Jaramillo, T. F., Skulason, E., Rossmeisl, J., Bligaard, T., Norskov, J. K. 2007; 99 (12)

    Abstract

    Cyclic voltammetry is a fundamental experimental method for characterizing electrochemical surfaces. Despite its wide use, a way to quantitatively and directly relate cyclic voltammetry to ab initio calculations has been lacking. We derive the cyclic voltammogram for H on Pt(111) and Pt(100), based solely on density functional theory calculations and standard molecular tables. By relating the gas phase adsorption energy to the electrochemical electrode potential, we provide a direct link between surface science and electrochemistry.

    View details for DOI 10.1103/PhysRevLett.99.126101

    View details for Web of Science ID 000249668000046

    View details for PubMedID 17930522

  • Electrolysis of water on oxide surfaces JOURNAL OF ELECTROANALYTICAL CHEMISTRY Rossmeisl, J., Qu, Z., Zhu, H., Kroes, G., Norskov, J. K. 2007; 607 (1-2): 83-89
  • Discovery of technical methanation catalysts based on computational screening TOPICS IN CATALYSIS Sehested, J., Larsen, K. E., Kustov, A. L., Frey, A. M., Johannessen, T., Bligaard, T., Andersson, M. P., Norskov, J. K., Christensen, C. H. 2007; 45 (1-4): 9-13
  • Trends in catalytic NO decomposition over transition metal surfaces TOPICS IN CATALYSIS Falsig, H., Bligaard, T., Rass-Hansen, J., Kustov, A. L., Christensen, C. H., Norskov, J. K. 2007; 45 (1-4): 117-120
  • Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts JOURNAL OF CATALYSIS Lauritsen, J. V., Kibsgaard, J., Olesen, G. H., Moses, P. G., Hinnemann, B., Helveg, S., Norskov, J. K., Clausen, B. S., Topsoe, H., Laegsgaard, E., Besenbacher, F. 2007; 249 (2): 220-233
  • Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces PHYSICAL REVIEW LETTERS Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skulason, E., Bligaard, T., Norskov, J. K. 2007; 99 (1)

    Abstract

    Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.

    View details for DOI 10.1103/PhysRevLett.99.016105

    View details for Web of Science ID 000247819900029

    View details for PubMedID 17678168

  • The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study JOURNAL OF CATALYSIS Moses, P. G., Hinnemann, B., Topsoe, H., Norskov, J. K. 2007; 248 (2): 188-203
  • Insights into the reactivity of supported Au nanoparticles: combining theory and experiments TOPICS IN CATALYSIS Janssens, T. V., Clausen, B. S., Hvolbaek, B., Falsig, H., Christensen, C. H., Bligaard, T., Norskov, J. K. 2007; 44 (1-2): 15-26
  • Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations ELECTROCHIMICA ACTA Greeley, J., Norskov, J. K. 2007; 52 (19): 5829-5836
  • Ligand effects in heterogeneous catalysis and electrochemistry ELECTROCHIMICA ACTA Bligaard, T., Norskov, J. K. 2007; 52 (18): 5512-5516
  • Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Skulason, E., Karlberg, G., Rossmeisl, J., Bligaard, T., Greeley, J. P., Jonsson, H., Norskov, J. K. 2007; 233
  • CO methanation over supported bimetallic Ni-Fe catalysts: From computational studies towards catalyst optimization APPLIED CATALYSIS A-GENERAL Kustov, A. L., Frey, A. M., Larsen, K. E., Johannessen, T., Norskov, J. K., Christensen, C. H. 2007; 320: 98-104
  • Large-scale, density functional theory-based screening of alloys for hydrogen evolution SURFACE SCIENCE Greeley, J., Norskov, J. K. 2007; 601 (6): 1590-1598
  • Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory PHYSICAL CHEMISTRY CHEMICAL PHYSICS Karlberg, G. S., Rossmeisl, J., Norskov, J. K. 2007; 9 (37): 5158-5161

    Abstract

    By varying the external electric field in density functional theory (DFT) calculations we have estimated the impact of the local electric field in the electric double layer on the oxygen reduction reaction (ORR). Potentially, including the local electric field could change adsorption energies and barriers substantially, thereby affecting the reaction mechanism predicted for ORR on different metals. To estimate the effect of local electric fields on ORR we combine the DFT results at various external electric field strengths with a previously developed model of electrochemical reactions which fully accounts for the effect of the electrode potential. We find that the local electric field only slightly affects the output of the model. Hence, the general picture obtained without inclusion of the electric field still persists. However, for accurate predictions at oxygen reduction potentials close to the volcano top local electric field effects may be of importance.

    View details for DOI 10.1039/b705938h

    View details for Web of Science ID 000249564300012

    View details for PubMedID 17878993

  • Electrolysis of water on oxide surfaces J. Electroanalytical Chemistry Rossmeisl, J., Qu, Z.-W., Zhu, H., Kroes, G.-J., Nørskov, J., K. 2007; 607: 83
  • Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode Phys. Chem. Chem Phys Skulason, E., Karlberg, G., S., Rossmeisl, J., Bligaard, T., Greeley, J., Jonsson, H., Norskov, J. K. 2007; 9: 3241
  • Insights into the Reactivity of Supported Au Nanoparticles: Combining Theory and Experiments Topics in Catalysis Janssens, T., V.W., Clausen, B., S., Larsen, B., H., Falsig, H., Christensen, C., H., Bligaard, T., Norskov, J. K. 2007; 44: 15
  • Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory Phys. Chem. Chem. Phys Karlberg, G., S., Rossmeisl, J., Nørskov, J., K. 2007; 9: 5158
  • Discovery of Technical Methanation Catalysts Based on Computational Screening Topics in Catalysis Sehested, J., Larsen, K., E., Kustov, A., L., Frey, A., M., Johannessen, T., Bligaard, T., Norskov, J. K. 2007; 45: 9
  • Comparing Electrochemical and Biological Water Splitting J. Phys. Chem. C Rossmeisl, J., Dimitrievski, K., Siegbahn, P., Nørskov, J., K. 2007; 111: 18821
  • Size-specific chemistry on bimetallic surfaces: A combined experimental and theoretical study Chem. Phys. Chem Ruff, M., Takehiro, N., Liu, P., Nørskov, J., K., Behmb, R., J. 2007; 8: 2068
  • Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Phys. Rev. Lett Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T., R., Moses, P., G., Norskov, J. K. 2007; 99: 016105
  • Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts J. Catal Lauritsen, J., V., Kibsgaard, J., Olesen, G., H., Moses, P., G., Hinnemann, B., Helveg, S., Norskov, J. K. 2007; 249: 220
  • Ligand effects in heterogeneous catalysis and electrochemistry Electrochimica Acta Sp. Iss Bligaard, T., Nørskov, J., K. 2007; 52: 5512
  • Large-scale, density functional theory-based screening of alloys for hydrogen evolution Surf. Sci Greeley, J., Nørskov, J., K. 2007; 601: 1590
  • Theoretical trends in particle size effects for the oxygen reduction reaction Zeitschrift für Physikalische Chemie-International Journal of Research in physical Chemistry & Chemical Physics Greeley, J., Rossmeisl, J., Hellman, A., Nørskov, J., K. 2007; 221: 1209
  • The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study J. Catal Moses, P., G., Hinnemann, B., Topsøe, H., Nørskov, J., K. 2007; 248: 188
  • Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations Electrochimica Acta Greeley, J., Nørskov, J., K. 2007; 52: 5829
  • CO methanation over supported bimetallic Ni-Fe catalysts: From computational studies towards catalyst optimization Appl. Catal. A Kustov, A., L., Frey, A., M., Larsen, K., E., Johannesen, T., Nørskov, J., K., Christensen, C., H. 2007; 320: 98
  • Trends in catalytic NO decomposition over transition metal surfaces Top. Cat Falsig, H., Bligaard, T., Rass-Hansen, J., Kustov, A., L., Christensen, C., H., Nørskov, J., K. 2007; 45: 117
  • Direct NO decomposition over stepped transition-metal surfaces Pure and Applied Chemistry Falsig, H., Bligaard, T., Christensen, C., H., Nørskov, J., K. 2007; 79: 1895
  • Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles Phys. Rev. Lett Karlberg, G., S., Jaramillo, T., F., Skulason, E., Rossmeisl, J., Bligaard, T., Nørskov, J., K. 2007; 99: 126101
  • Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode PHYSICAL CHEMISTRY CHEMICAL PHYSICS Skulason, E., Karlberg, G. S., Rossmeisl, J., Bligaard, T., Greeley, J., Jonsson, H., Norskov, J. K. 2007; 9 (25): 3241-3250

    Abstract

    We present results of density functional theory calculations on a Pt(111) slab with a bilayer of water, solvated protons in the water layer, and excess electrons in the metal surface. In this way we model the electrochemical double layer at a platinum electrode. By varying the number of protons/electrons in the double layer we investigate the system as a function of the electrode potential. We study the elementary processes involved in the hydrogen evolution reaction, 2(H(+) + e(-)) --> H(2), and determine the activation energy and predominant reaction mechanism as a function of electrode potential. We confirm by explicit calculations the notion that the variation of the activation barrier with potential can be viewed as a manifestation of the Brønsted-Evans-Polanyi-type relationship between activation energy and reaction energy found throughout surface chemistry.

    View details for DOI 10.1039/b700099e

    View details for Web of Science ID 000247367200005

    View details for PubMedID 17579732

  • Theoretical trends in particle size effects for the oxygen reduction reaction ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS Greeley, J., Rossmeisl, J., Hellman, A., Norskov, J. K. 2007; 221 (9-10): 1209-1220
  • Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111) JOURNAL OF PHYSICAL CHEMISTRY B Rossmeisl, J., Norskov, J. K., Taylor, C. D., Janik, M. J., Neurock, M. 2006; 110 (43): 21833-21839

    Abstract

    Ab initio density functional theory is used to calculate the electrochemical phase diagram for the oxidation and reduction of water over the Pt(111) surface. Three different schemes proposed in the literature are used to calculate the potential-dependent free energy of hydrogen, water, hydroxyl, and oxygen species adsorbed to the surface. Despite the different foundations for the models and their different complexity, they can be directly related to one another through a systematic Taylor series expansion of the Nernst equation. The simplest model, which includes the potential only as a shift in the chemical potential of the electrons, accounts very well for the thermochemical features determining the phase-diagram.

    View details for DOI 10.1021/jp0631735

    View details for Web of Science ID 000241553500066

    View details for PubMedID 17064147

  • Computational high-throughput screening of electrocatalytic materials for hydrogen evolution NATURE MATERIALS Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I. B., Norskov, J. K. 2006; 5 (11): 909-913

    Abstract

    The pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would require an integrated approach, where the catalytic activity and stability of new materials are evaluated and where predictions are benchmarked by careful synthesis and experimental tests. In this contribution, we present a density functional theory-based, high-throughput screening scheme that successfully uses these strategies to identify a new electrocatalyst for the hydrogen evolution reaction (HER). The activity of over 700 binary surface alloys is evaluated theoretically; the stability of each alloy in electrochemical environments is also estimated. BiPt is found to have a predicted activity comparable to, or even better than, pure Pt, the archetypical HER catalyst. This alloy is synthesized and tested experimentally and shows improved HER performance compared with pure Pt, in agreement with the computational screening results.

    View details for DOI 10.1038/nmat1752

    View details for Web of Science ID 000241732000026

    View details for PubMedID 17041585

  • Step sites in syngas catalysis TOPICS IN CATALYSIS Rostrup-Nielsen, J., Norskov, J. K. 2006; 40 (1-4): 45-48
  • Reactive and nonreactive scattering of N-2 from Ru(0001): A six-dimensional adiabatic study JOURNAL OF CHEMICAL PHYSICS Diaz, C., Vincent, J. K., Krishnamohan, G. P., Olsen, R. A., Kroes, G. J., Honkala, K., Norskov, J. K. 2006; 125 (11)

    Abstract

    We have studied the dissociative chemisorption and scattering of N(2) on and from Ru(0001), using a six-dimensional quasiclassical trajectory method. The potential energy surface, which depends on all the molecular degrees of freedom, has been built applying a modified Shepard interpolation method to a data set of results from density functional theory, employing the RPBE generalized gradient approximation. The frozen surface and Born-Oppenheimer [Ann. Phys. (Leipzig) 84, 457 (1927)] approximations were used, neglecting phonons and electron-hole pair excitations. Dissociative chemisorption probabilities are found to be very small even for translational energies much higher than the minimum reaction barrier, in good agreement with experiment. A comparison to previous low dimensional calculations shows the importance of taking into account the multidimensional effects of N(2) rotation and translation parallel to the surface. The new calculations strongly suggest a much smaller role of nonadiabatic effects than previously assumed on the basis of a comparison between low dimensional results and experiments [J. Chem. Phys. 115, 9028 (2001)]. Also in agreement with experiment, our theoretical results show a strong dependence of reaction on the initial vibrational state. Computed angular scattering distributions and parallel translation energy distributions are in good agreement with experiments on scattering, but the theory overestimates vibrational and rotational excitations in scattering.

    View details for DOI 10.1063/1.2229197

    View details for Web of Science ID 000240658700045

    View details for PubMedID 16999500

  • Insights into ammonia synthesis from first-principles SURFACE SCIENCE Hellman, A., Honkala, K., Remediakis, I. N., Logadottir, A., Carlsson, A., Dahl, S., Christensen, C. H., Norskov, J. K. 2006; 600 (18): 4264-4268
  • Predicting catalysis: Understanding ammonia synthesis from first-principles calculations JOURNAL OF PHYSICAL CHEMISTRY B Hellman, A., BAERENDS, E. J., Biczysko, M., Bligaard, T., Christensen, C. H., Clary, D. C., Dahl, S., van Harrevelt, R., Honkala, K., Jonsson, H., Kroes, G. J., Luppi, M., Manthe, U., Norskov, J. K., Olsen, R. A., Rossmeisl, J., Skulason, E., Tautermann, C. S., VARANDAS, A. J., Vincent, J. K. 2006; 110 (36): 17719-17735

    Abstract

    Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium catalysts. We show that overall rates of ammonia production can be determined by applying various levels of theory (including transition state theory with or without tunneling corrections, and quantum dynamics) to a range of relevant elementary reaction steps, such as N(2) dissociation, H(2) dissociation, and hydrogenation of the intermediate reactants. A complete kinetic model based on the most relevant elementary steps can be established for any given point along an industrial reactor, and the kinetic results can be integrated over the catalyst bed to determine the industrial reactor yield. We find that, given the present uncertainties, the rate of ammonia production is well-determined directly from our atomic-scale calculations. Furthermore, our studies provide new insight into several related fields, for instance, gas-phase and electrochemical ammonia synthesis. The success of predicting the outcome of a catalytic reaction from first-principles calculations supports our point of view that, in the future, theory will be a fully integrated tool in the search for the next generation of catalysts.

    View details for DOI 10.1021/jp056982h

    View details for Web of Science ID 000240340600006

    View details for PubMedID 16956255

  • Hydrogen evolution over bimetallic systems: Understanding the trends CHEMPHYSCHEM Greeley, J., Norskov, J. K., Kibler, L. A., El-Aziz, A. M., Kolb, D. M. 2006; 7 (5): 1032-1035

    View details for DOI 10.1002/cphc.200500663

    View details for Web of Science ID 000237836700009

    View details for PubMedID 16557633

  • Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts JOURNAL OF CATALYSIS Andersson, M. P., Bligaard, T., Kustov, A., Larsen, K. E., Greeley, J., Johannessen, T., Christensen, C. H., Norskov, J. K. 2006; 239 (2): 501-506
  • A high-density ammonia storage/delivery system based on Mg(NH3)(6)Cl-2 for SCR-DeNO(x) in vehicles CHEMICAL ENGINEERING SCIENCE Elmoe, T. D., Sorensen, R. Z., Quaade, U., Christensen, C. H., Norskov, J. K., Johannessen, T. 2006; 61 (8): 2618-2625
  • Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations PHYSICAL REVIEW B Abild-Pedersen, F., Norskov, J. K., Rostrup-Nielsen, J. R., Sehested, J., Helveg, S. 2006; 73 (11)
  • Catalysis by enzymes: The biological ammonia synthesis TOPICS IN CATALYSIS Hinnemann, B., Norskov, J. K. 2006; 37 (1): 55-70
  • Special Issue - Frontiers in catalysis: A molecular view of industrial catalysis CATALYSIS TODAY Clausen, B. S., Knudsen, K. G., Nielsen, P. E., Norskov, J. K. 2006; 111 (1-2): 1-1
  • A density functional study of inhibition of the HDS hydrogenation pathway by pyridine, benzene, and H2S on MoS2-based catalysts CATALYSIS TODAY Logadottir, A., Moses, P. G., Hinnemann, B., Topsoe, N. Y., Knudsen, K. G., Topsoe, H., Norskov, J. K. 2006; 111 (1-2): 44-51
  • Towards an ammonia-mediated hydrogen economy? CATALYSIS TODAY Christensen, C. H., Johannessen, T., Sorensen, R. Z., Norskov, J. K. 2006; 111 (1-2): 140-144
  • Generation of nanopores during desorption of NH3 from Mg(NH3)(6)Cl-2 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Hummelshoj, J. S., Sorensen, R. Z., Kustova, M. Y., Johannessen, T., Norskov, J. K., Christensen, C. H. 2006; 128 (1): 16-17

    Abstract

    It is shown that nanopores are formed during desorption of NH3 from Mg(NH3)6Cl2, which has been proposed as a hydrogen storage material. The system of nanopores facilitates the transport of desorbed ammonia away from the interior of large volumes of compacted storage material. DFT calculations show that there exists a continuous path from the initial Mg(NH3)6Cl2 material to MgCl2 that does not involve large-scale material transport. Accordingly, ammonia desorption from this system is facile.

    View details for DOI 10.1021/ja0556070

    View details for Web of Science ID 000234547700008

    View details for PubMedID 16390099

  • Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Stamenkovic, V., Mun, B. S., Mayrhofer, K. J., Ross, P. N., Markovic, N. M., Rossmeisl, J., Greeley, J., Norskov, J. K. 2006; 45 (18): 2897-2901

    View details for DOI 10.1002/anie.200504386

    View details for Web of Science ID 000237518600015

    View details for PubMedID 16596688

  • Predicting catalysis: Understanding ammonia synthesis from first-principles calculations J. Phys. Chem Hellman, A., Baerends, E., J., Biczysko, M., Bligaard, T., Christensen, C., H., Clary, D., C., Norskov, J. K. 2006; 110: 17719
  • Computational high-throughput screening of electrocatalytic materials for hydrogen evolution Nature Mat Greeley, J., Jaramillo, T., F., Bonde, J., Chorkendorff, I., Nørskov, J., K. 2006; 5: 909
  • A density functional study of inhibition of the HDS hydrogenation pathway by pyridine, benzene, and H2S on MoS2-based catalysts Catal. Today Logadottir, A., Moses, P., G., Hinnemann, B., Topsøe, N.-Y, Topsøe, H., Nørskov, J., K. 2006; 111: 44
  • Special Issue – Frontiers in catalysis: A molecular view of industrial catalysis Catal. Today Clausen, B., S., Knudsen, K., G., Nielsen, P., E.H., Nørskov, J., K. 2006; 111: 1
  • Catalysis by enzymes: The biological ammonia synthesis Top. Catal Hinnemann, B., Nørskov, J., K. 2006; 37: 55
  • Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111) J. Phys. Chem Rossmeisl, J., Nørskov, J., K., Taylor, C., D., Janik, M., J., Neurock, M. 2006; 110: 21833
  • Insights into the ammonia synthesis from first-principles Surf. Sci Hellman, A., Honkala, K., Remediakis, I., N., Logadottir, A., Carlsson, A., Dahl, S., Norskov, J. K. 2006; 600: 4264
  • Hydrogen evolution over bimetallic systems - understanding the trends Chem. Phys. Chem Greeley, J., Nørskov, J., K., Kibler, L., A., El-Aziz, A., M., Kolb, D., M. 2006; 7: 1032
  • Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study Surf. Sci Vang, R., Honkala, K., Dahl, S., Vestergaard, E., K., Schnadt, J., Laegsgaard, E., Norskov, J. K. 2006; 600: 66
  • Electronic-structure-based design of ordered alloys MRS Bulletin Bligaard, T., Andersson, M., P., Jacobsen, K., W., Skriver, H., L., Christensen, C., H., Nørskov, J., K. 2006; 31: 986
  • Density functional theory in surface science and heterogeneous catalysis MRS Bulletin Nørskov, J., K., Scheffler, M., Toulhoat, H. 2006; 31: 669
  • Chemistry – Toward efficient hydrogen production at surfaces Science Nørskov, J., K., Christensen, C., H. 2006; 312: 5778
  • A high-density ammonia storage/ delivery system based on Mg(NH3)6Cl2 for SCR-DeNOx in vehicles Chem. Eng. Sci Elmøe, T., D., Sørensen, R., Z., Quaade, U., Christensen, C., H., Nørskov, J., K., Johannessen, T. 2006; 61: 2618
  • Towards an ammonia-mediated hydrogen economy? Catal. Today Christensen, C., H., Johannesen, T., Sørensen, R., Z., Nørskov, J., K. 2006; 111: 140
  • Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts J. Catal Andersson, M., P., Bligaard, T., Kustov, A., Larsen, K., E., Greeley, J., Johannessen, T., Norskov, J. K. 2006; 239: 501
  • The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study J. Chem. Phys Harrevelt, R., van, Honkala, K., Nørskov, J., K., Manthe, U. 2006; 124: 026102
  • Step sites in syngas catalysis Top. Cat Rostrup-Nielsen, J., Nørskov, J., K. 2006; 40: 45
  • Reactive and nonreactive scattering of N-2 from Ru(0001): A six-dimensional adiabatic study J. Chem. Phys Diaz, C., Vincent, J., K., Krishnamohan, G., P., Olsen, R., A., Kroes, G., J., Honkala, K., Norskov, J. K. 2006; 125: 114706
  • Multidimensional effects on dissociation of N2 on Ru(0001) Phys. Rev. Lett Díaz, C., Vincent, J., K., Krishnamohan, G., P., Olsen, R., A., Honkala, K., Nørskov, J., K. 2006; 96: 096102
  • Mechanisms for catalytic carbon nanofiber growth studied by ab initio Density Functional Theory calculations Phys. Rev Abild-Pedersen, F., Nørskov, J., K., Helveg, S., Sehested, J., Rostrup-Nielsen, J., R. 2006; 73: 115419
  • Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Ang. Chem. Intl. Edit. Stamenkovic, V., Moon, B., S., Mayrhofer, J., J., Ross, P., N., Markovic, N., M., Rossmeisl, J., Norskov, J. K. 2006; 18: 2815
  • Generation of nanopores during desorption of NH3 from Mg(NH3)(6)Cl-2 J. Am. Chem. Soc Hummelshøj, J., S., Sørensen, R., Z., Kustova, M., Y., Johannessen, T., Nørskov, J., K., Christensen, C., H. 2006; 128: 16
  • Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study SURFACE SCIENCE Vang, R. T., Honkala, K., Dahl, S., Vestergaard, E. K., Schnadt, J., Laegsgaard, E., Clausen, B. S., Norskov, J. K., Besenbacher, F. 2006; 600 (1): 66-77
  • Response to "comment on 'Trends in the exchange current for hydrogen evolution' [J. Electrochem. Soc., 152, J23 (2005)]" JOURNAL OF THE ELECTROCHEMICAL SOCIETY Norskov, J. K., Bligaard, T., Logadottir, A., Kitchin, J. R., Chen, J. G., Pandelov, S., Stimming, U. 2006; 153 (12): L33-L33

    View details for DOI 10.1149/1.2358292

    View details for Web of Science ID 000241757400083

  • Electrolysis of water on (oxidized) metal surfaces CHEMICAL PHYSICS Rossmeisl, J., Logadottir, A., Norskov, J. K. 2005; 319 (1-3): 178-184
  • The ligand effect: CO desorption from Pt/Ru catalysts FUEL CELLS Davies, J. C., Bonde, J., Logadottir, A., Norskov, J. K., Chorkendorff, I. 2005; 5 (4): 429-435
  • Bayesian error estimation in density-functional theory PHYSICAL REVIEW LETTERS Mortensen, J. J., Kaasbjerg, K., Frederiksen, S. L., Norskov, J. K., Sethna, J. P., Jacobsen, K. W. 2005; 95 (21)

    Abstract

    We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors relative to experiment on calculated quantities such as binding energies, bond lengths, and vibrational frequencies. It is demonstrated that the error bars on energy differences may vary by orders of magnitude for different systems in good agreement with existing experience.

    View details for DOI 10.1103/PhysRevLett.95.216401

    View details for Web of Science ID 000233362100045

    View details for PubMedID 16384163

  • A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys SURFACE SCIENCE Greeley, J., Norskov, J. K. 2005; 592 (1-3): 104-111
  • The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts CATALYSIS TODAY Topsoe, H., Hinnemann, B., Norskov, J. K., Lauritsen, J. V., Besenbacher, F., Hansen, P. L., Hytoft, G., Egeberg, R. G., Knudsen, K. G. 2005; 107-08: 12-22
  • Methane activation on Ni(111): Effects of poisons and step defects SURFACE SCIENCE Abild-Pedersen, F., Lytken, O., Engbaek, J., Nielsen, G., Chorkendorff, I., Norskov, J. K. 2005; 590 (2-3): 127-137
  • CO oxidation on gold nanoparticles: Theoretical studies APPLIED CATALYSIS A-GENERAL Remediakis, I. N., Lopez, N., Norskov, J. K. 2005; 291 (1-2): 13-20
  • Biornimetic hydrogen evolution: MoS2 nanoparticles as catalyst for hydrogen evolution JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Hinnemann, B., Moses, P. G., Bonde, J., Jorgensen, K. P., Nielsen, J. H., Horch, S., Chorkendorff, I., Norskov, J. K. 2005; 127 (15): 5308-5309

    Abstract

    The electrochemical hydrogen evolution reaction is catalyzed most effectively by the Pt group metals. As H2 is considered as a future energy carrier, the need for these catalysts will increase and alternatives to the scarce and expensive Pt group catalysts will be needed. We analyze the ability of different metal surfaces and of the enzymes nitrogenase and hydrogenase to catalyze the hydrogen evolution reaction and find a necessary criterion for high catalytic activity. The necessary criterion is that the binding free energy of atomic hydrogen to the catalyst is close to zero. The criterion enables us to search for new catalysts, and inspired by the nitrogenase active site, we find that MoS2 nanoparticles supported on graphite are a promising catalyst. They catalyze electrochemical hydrogen evolution at a moderate overpotential of 0.1-0.2 V.

    View details for DOI 10.1021/ja0504690

    View details for Web of Science ID 000228408300018

    View details for PubMedID 15826154

  • The electronic structure effect in heterogeneous catalysis CATALYSIS LETTERS Nilsson, A., Pettersson, L. G., Hammer, B., Bligaard, T., Christensen, C. H., Norskov, J. K. 2005; 100 (3-4): 111-114
  • CO oxidation on rutile-supported Au nanoparticles. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Remediakis, I., Lopez, N., Norskov, J. K. 2005; 229: U724-U724
  • Why the optimal ammonia synthesis catalyst is not the optimal ammonia decomposition catalyst JOURNAL OF CATALYSIS Boisen, A., Dahl, S., Norskov, J. K., Christensen, C. H. 2005; 230 (2): 309-312
  • A density functional study of the chemical differences between type I and type II MOS2-based structures in hydrotreating catalysts JOURNAL OF PHYSICAL CHEMISTRY B Hinnemann, B., Norskov, J. K., Topsoe, H. 2005; 109 (6): 2245-2253

    Abstract

    Density functional theory is used to investigate the origin of the activity differences between Type I and Type II MoS2-based structures in hydrotreating catalysts. It is well known that the Type II structures, where only weak interactions with the support exist, have a higher catalytic activity than Type I structures, where Mo-O linkages to the alumina are present. The present results show that the differences in activities for MoS2 and Co-Mo-S structures can be attributed to the electronic and bonding differences introduced by the bridging O bonds. We find that the Mo-O linkages are most probably located on the (1010) S edge. The presence of oxygen linkages increases the energy required to form sulfur vacancies significantly so that almost no vacancies can be formed at these and neighboring sites. In this way, the reactivity of the S edge is reduced. In addition, the studies also show that the linkages introduce changes in the one-dimensional metallic-like brim states. Furthermore, the presence of oxygen linkages also changes the energetics of hydrogen adsorption, which becomes less exothermic on sulfur sites directly above linkages and more exothermic on sulfur sites adjacent to linkages. The present results explain previously observed differences in Type I-Type II transition temperatures for Co-Mo-S structures with different Co contents.

    View details for DOI 10.1021/jp048842y

    View details for Web of Science ID 000226956300025

    View details for PubMedID 16851217

  • Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking NATURE MATERIALS Vang, R. T., Honkala, K., Dahl, S., Vestergaard, E. K., Schnadt, J., Laegsgaard, E., Clausen, B. S., Norskov, J. K., Besenbacher, F. 2005; 4 (2): 160-162

    Abstract

    The reactivity of catalytic surfaces is often dominated by very reactive low-coordinated atoms such as step-edge sites. However, very little knowledge exists concerning the influence of step edges on the selectivity in reactions involving multiple reaction pathways. Such detailed information could be very valuable in rational design of new catalysts with improved selectivity. Here we show, from an interplay between scanning tunnelling microscopy experiments and density functional theory calculations, that the activation of ethylene on Ni(111) follows the trend of higher reactivity for decomposition at step edges as compared with the higher-coordinated terrace sites. The step-edge effect is considerably more pronounced for the C-C bond breaking than for the C-H bond breaking, and thus steps play an important role in the bond-breaking selectivity. Furthermore, we demonstrate how the number of reactive step sites can be controlled by blocking the steps with Ag. This approach to nanoscale design of catalysts is exploited in the synthesis of a new high-surface-area AgNi alloy catalyst, which is tested in hydrogenolysis experiments.

    View details for Web of Science ID 000226749400021

    View details for PubMedID 15665835

  • Ammonia synthesis from first-principles calculations SCIENCE Honkala, K., Hellman, A., Remediakis, I. N., Logadottir, A., Carlsson, A., Dahl, S., Christensen, C. H., Norskov, J. K. 2005; 307 (5709): 555-558

    Abstract

    The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was used as the link between the catalyst material and the theoretical treatment, the calculated rate was within a factor of 3 to 20 of the experimental rate. This offers hope for computer-based methods in the search for catalysts.

    View details for DOI 10.1126/science.1106435

    View details for Web of Science ID 000226694000040

    View details for PubMedID 15681379

  • Trends in the exchange current for hydrogen evolution JOURNAL OF THE ELECTROCHEMICAL SOCIETY Norskov, J. K., Bligaard, T., Logadottir, A., Kitchin, J. R., Chen, J. G., Pandelov, S., Norskov, J. K. 2005; 152 (3): J23-J26

    View details for DOI 10.1149/1.1856988

    View details for Web of Science ID 000227607300072

  • CO oxidation on rutile-supported Au nanoparticles Ang. Chem. Intl. Edit. Remediakis, I., N., Lopez, N., Nørskov, J., K. 2005; 44: 1824
  • Understanding the effect of steps, poisons, and alloying: Methane activation on Ni surfaces Catal. Lett Abild-Pedersen, F., Greeley, J., P., Nørskov, J., K. 2005; 105: 9
  • The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts Catal. Today Topsøe, H., Hinnemann, B., Nørskov, J., K., Lauritsen, J., V., Besenbacher, F., Hansen, P., L. 2005; 107: 12
  • CO oxidation on gold nanoparticles: Theoretical studies Appl. Catal. A Remediakis, I., N., Lopez, N., Nørskov, J., K. 2005; 291: 13
  • Trends in the chemical properties in early transition metal surfaces: A density functional study Catal. Today Kitchin, J., R., Nørskov, J., K., Barteau, M., A., Chen, J., G. 2005; 105: 66
  • A density functional study of the chemical differences between type I and type II MoS2-based structures in hydrotreating catalysts J. Phys. Chem. B Hinnemann, B., Nørskov, J., K., Topsøe, H. 2005; 109: 2245
  • Trends in the exchange current for hydrogen evolution J. Electrochem. Soc. Nørskov, J., K., Bligaard, T., Logadottir, A., Kitchin, J., R., Chen, J., G., Pandelov, S. 2005; 152: J23
  • Ammonia synthesis from first principles calculations Science Honkala, K., Hellman, A., Remediakis, I., N., Logadottir, A., Carlsson, A., Dahl, S., Norskov, J. K. 2005; 307: 555
  • Controlling the catalytic bond breaking selectivity of Ni surfaces by step blocking Nature Materials Vang, R., T., Honkala, K., Dahl, S., Vestergaard, E., K., Schnadt, J., Lægsgaard, E., Norskov, J. K. 2005; 4: 160
  • A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys Surf. Sci Greeley, J., Nørskov, J., K. 2005; 592: 104
  • Why the Optimal Ammonia Synthesis Catalyst is not the Optimal Ammonia Decomposition Catalyst J. Catal Boisen, A., Dahl, S., Nørskov, J., K., Christensen, C., H. 2005; 230: 309
  • Trends in hydride formation energies for megnesium-3d transition metal alloys J. Alloys and Compounds Vegge, T., Hedegaard-Jensen, L., S., Bonde, J., Munter, T., R., Nørskov, J., K. 2005; 386: 1
  • The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations J. Chem. Phys Harrevelt, R., van, Honkala, K., Nørskov, J., K., Manthe, U. 2005; 123: 234702
  • Methane activation on Ni(111) : Effects of poisons and step defects Surf. Sci Abild-Pedersen, F., Lytken, O., Engbæk, J., Nielsen, G., Chorkendorff, I., Nørskov, J., K. 2005; 590: 127
  • Metal ammine complexes for hydrogen storage J. Mat. Chem Christensen, C., H., Sørensen, R., Z., Johannessen, T., Quaade, U., J., Honkala, K., Elmøe, T., D., Norskov, J. K. 2005; 15: 4106
  • Biomimetic hydrogen evolution J. Am. Chem. Soc Hinnemann, B., Moses, P., G., Bonde, J., Jørgensen, K., P., Nielsen, J., H., Horch, S., Norskov, J. K. 2005; 127: 5308
  • Bayesian error estimation in density functional theory Phys. Rev. Lett Mortensen, J., J., Kaasbjerg, K., Frederiksen, S., L., Nørskov, J., K., Sethna, J., P., Jacobsen, K., W. 2005; 95: 216401
  • The Ligand Effect: CO desorption from Pt/Ru catalysts Fuel Cells Davies, J., C., Bonde, J., Logadóttir, A., Nørskov, J., K., Chorkendorff, I. 2005; 429: 5
  • Electrolysis of water on (oxidized) metal surfaces Chem. Phys Rossmeisl, J., Logadottir, A., Nørskov, J., K. 2005; 319: 178
  • CO oxidation on rutile-supported Au nanoparticles ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Remediakis, I. N., Lopez, N., Norskov, J. K. 2005; 44 (12): 1824-1826

    View details for DOI 10.1002/anie.200461699

    View details for Web of Science ID 000227765600010

    View details for PubMedID 15712248

  • Metal ammine complexes for hydrogen storage JOURNAL OF MATERIALS CHEMISTRY Christensen, C. H., Sorensen, R. Z., Johannessen, T., Quaade, U. J., Honkala, K., Elmoe, T. D., KOHLER, R., Norskov, J. K. 2005; 15 (38): 4106-4108

    View details for DOI 10.1039/b511589b

    View details for Web of Science ID 000232206300002

  • Origin of the overpotential for oxygen reduction at a fuel-cell cathode JOURNAL OF PHYSICAL CHEMISTRY B Norskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., Jonsson, H. 2004; 108 (46): 17886-17892

    View details for DOI 10.1021/jp047349j

    View details for Web of Science ID 000225079300029

  • Elastic effects behind cooperative bonding in beta-sheets JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Rossmeisl, J., Norskov, J. K., Jacobsen, K. W. 2004; 126 (40): 13140-13143

    Abstract

    We present extensive density functional theory calculations of the bonding between strands in beta-sheets. We identify a significant cooperative effect whereby the interaction increases in strength with the number of strands. We show that the effect is related to a coupling between interstrand bonding and intrastrand elastic properties. It is found that a direct consequence of this coupling is that the pitch of beta-sheets should contract with increasing number of strands, and we show that the effect can be observed directly in experimental data from the Protein Data Bank.

    View details for DOI 10.1021/ja0490626

    View details for Web of Science ID 000224357700083

    View details for PubMedID 15469313

  • Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces PHYSICAL REVIEW LETTERS Kitchin, J. R., Norskov, J. K., Barteau, M. A., Chen, J. G. 2004; 93 (15)

    Abstract

    Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width of the surface d band, which subsequently moves up or down in energy to maintain a constant band filling. Chemical properties such as the dissociative adsorption energy of hydrogen are controlled by changes induced in the average energy of the d band by modification of the d-band width.

    View details for DOI 10.1103/PhysRevLett.93.156801

    View details for Web of Science ID 000224341600067

    View details for PubMedID 15524919

  • DFT study of formaldehyde and methanol synthesis from CO and H-2 on Ni(111) JOURNAL OF PHYSICAL CHEMISTRY B Remediakis, I. N., Abild-Pedersen, F., Norskov, J. K. 2004; 108 (38): 14535-14540

    View details for DOI 10.1021/jp0493374

    View details for Web of Science ID 000223922500044

  • Spectroscopic link between adsorption site occupation and local surface chemical reactivity PHYSICAL REVIEW LETTERS Baraldi, A., Lizzit, S., Comelli, G., Kiskinova, M., Rosei, R., Honkala, K., Norskov, J. K. 2004; 93 (4)

    Abstract

    In this Letter we show that sequences of adsorbate-induced shifts of surface core level (SCL) x-ray photoelectron spectra contain profound information on surface changes of electronic structure and reactivity. Energy shifts and intensity changes of time-lapsed spectral components follow simple rules, from which adsorption sites are directly determined. Theoretical calculations rationalize the results for transition metal surfaces in terms of the energy shift of the d-band center of mass and this proves that adsorbate-induced SCL shifts provide a spectroscopic measure of local surface reactivity.

    View details for DOI 10.1103/PhysRevLett.93.046101

    View details for Web of Science ID 000222856400040

    View details for PubMedID 15323775

  • The adhesion and shape of nanosized Au particles in a Au/TiO2 catalyst JOURNAL OF CATALYSIS Lopez, N., Norskov, J. K., Janssens, T. V., Carlsson, A., Puig-Molina, A., Clausen, B. S., Grunwaldt, J. D. 2004; 225 (1): 86-94
  • Nano-scale effects in electrochemistry CHEMICAL PHYSICS LETTERS Meier, J., Schiotz, J., Liu, P., Norskov, J. K., Stimming, U. 2004; 390 (4-6): 440-444
  • Hydrodesulfurization reaction pathways on MoS2 nanoclusters revealed by scanning tunneling microscopy JOURNAL OF CATALYSIS Lauritsen, J. V., Nyberg, M., Norskov, J. K., Clausen, B. S., Topsoe, H., Laegsgaard, E., Besenbacher, F. 2004; 224 (1): 94-106
  • Sintering of nickel steam-reforming catalysts: effects of temperature and steam and hydrogen pressures JOURNAL OF CATALYSIS Sehested, J., Gelten, J. A., Remediakis, I. N., Bengaard, H., Norskov, J. K. 2004; 223 (2): 432-443
  • On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation JOURNAL OF CATALYSIS Lopez, N., Janssens, T. V., Clausen, B. S., Xu, Y., Mavrikakis, M., Bligaard, T., Norskov, J. K. 2004; 223 (1): 232-235
  • Chemical activity of the nitrogenase FeMo cofactor with a central nitrogen ligand: Density functional study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Hinnemann, B., Norskov, J. K. 2004; 126 (12): 3920-3927

    Abstract

    We investigate the chemical consequences of a central ligand in the nitrogenase FeMo cofactor using density functional calculations. Several studies have shown that the central ligand most probably is a nitrogen atom, but the consequences for the chemical reactivity of the cofactor are unknown. We investigate several possible routes for insertion of the central nitrogen ligand and conclude that all routes involve barriers and intermediate states, which are inaccessible at ambient conditions. On this basis we suggest that the central nitrogen ligand is present at all times during the reaction. Furthermore, we investigate how the FeMoco with the central ligand can interact with N(2) and reduce it.

    View details for DOI 10.1021/ja037792s

    View details for Web of Science ID 000220440400053

    View details for PubMedID 15038746

  • Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts JOURNAL OF CATALYSIS Lauritsen, J. V., Bollinger, M. V., Laegsgaard, E., Jacobsen, K. W., Norskov, J. K., Clausen, B. S., Topsoe, H., Besenbacher, F. 2004; 221 (2): 510-522
  • Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces Phys. Rev. Lett Kitchin, J., R., Nørskov, J., K., Barteau, M., A., Chen, J., G. 2004; 93: 156801
  • Structure and mechanism of the FeFe-cofactor of the iron-only nitrogenase Phys. Chem. Chem. Phys. Hinnemann, B., Nørskov, J., K. 2004; 6: 843
  • Spectroscopic link between adsorption site occupation and local surface chemical reactivity Phys. Rev. Lett. Baraldi, A., Lizzit, S., Comelli, G., Kiskinova, M., Rosei, R., Honkala, K., Norskov, J. K. 2004; 93: 046101
  • On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation J. Catal Lopez, N., Janssens, T., V.W., Clausen, B., S., Xu, Y., Mavrikakis, M., Bligaard, T., Norskov, J. K. 2004; 223: 232
  • Nano-scale effects in electrochemistry Chem. Phys. Lett Meier, J., Schiøtz, J., Liu, P., Nørskov, J., K., Stimming, U. 2004; 390: 440
  • Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts J. Catal Lauritsen, J., V., Bollinger, M., V., Lægsgaard, E., Jacobsen, K., W., Nørskov, J., K., Clausen, B., S. 2004; 221: 510
  • Hydrodesulfurization reaction pathways on MoS2 nanoclusters revealed by Scanning Tunneling Microscopy J. Catal Lauritsen, J., V., Nyberg, M., Nørskov, J., K., Clausen, B., S., Topsøe, H., Lægsgaard, E. 2004; 224: 94
  • Elastic effects behind cooperative bonding in b -sheets J. Am. Chem. Soc. Rossmeisl, J., Nørskov, J., K., Jacobsen, K., W. 2004; 126: 13140
  • CO desorption rate dependence on CO partial pressure over Pt fuel cell catalyst Fuel Cells Davies, J., C., Nielsen, R., M., Thomsen, L., B., Chorkendorff, I., Logadóttir, A., Lodziana, Z., Norskov, J. K. 2004; 4: 309
  • Atomic-scale imaging of carbon nanofiber growth Nature Helveg, S., López-Cartes, C., Sehested, J., Hansen, P., L., Clausen, B., S., Rostrup-Nielsen, J., R., Norskov, J. K. 2004; 427: 426
  • A negative surface energy for alunima Nature Mat. Lodziana, Z., Topsøe, N.-Y., Nørskov, J., K. 2004; 3: 289
  • The origin of the overpotential for oxygen reduction at a fuel cell cathode J. Phys. Chem. B Nørskov, J., K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J., R., Bligaard, T. 2004; 108: 17886
  • The chemical activity of the nitrogenase FeMo cofactor with a central nitrogen ligand – A density functional study J. Am. Chem. Soc. Hinnemann, B., Nørskov, J., K. 2004; 126: 3920
  • The adhesion and shape of nanosized Au particles in a Au/TiO2 catalyst J. Catal Lopez, N., Nørskov, J., K., Janssens, T., V.W., Carlsson, A., Puig-Molina, A., Clausen, B., S. 2004; 225: 86
  • The Brøndsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis J.Catal Bligaard, T., Nørskov, J., K., Dahl, S., Matthiesen, J., Christensen, C., H., Sehested, J., S. 2004; 224: 206
  • Sintering of nickel steam-reforming catalysts: Effects of temperature and steam and hydrogen pressures J. Catal Sehested, J., Gelten, J., A.P., Remediakis, I., N., Bengaard, H., Nørskov, J., K. 2004; 223: 432
  • DFT study of formaldehyde and methanol synthesis from CO anh H2 on Ni(111) J. Phys. Chem. B Remediakis, I., N., Abild-Pedersen, F., Nørskov, J., K. 2004; 108: 14535
  • beta-sheet preferences from first principles JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Rossmeisl, J., Kristensen, T., Gregersen, M., Jacobsen, K. W., Norskov, J. K. 2003; 125 (52): 16383-16386

    Abstract

    The natural amino acids have different preferences of occurring in specific types of secondary protein structure. Simulations are performed on periodic model beta-sheets of 14 different amino acids, at the level of density functional theory, employing the generalized gradient approximation. We find that the statistically observed beta-sheet propensities correlate very well with the calculated binding energies. Analysis of the calculations shows that the beta-sheet propensities are determined by the local flexibility of the individual polypeptide strands.

    View details for DOI 10.1021/ja0359658

    View details for Web of Science ID 000187574800046

    View details for PubMedID 14692780

  • Ammonia synthesis over a Ru(0001) surface studied by density functional calculations JOURNAL OF CATALYSIS Logadottir, A., Norskov, J. K. 2003; 220 (2): 273-279
  • Pareto-optimal alloys APPLIED PHYSICS LETTERS Bligaard, T., Johannesson, G. H., Ruban, A. V., Skriver, H. L., Jacobsen, K. W., Norskov, J. K. 2003; 83 (22): 4527-4529

    View details for DOI 10.1063/1.1631051

    View details for Web of Science ID 000186787100020

  • Modeling the electro-oxidation of CO and H-2/CO on Pt, Ru, PtRu and Pt3Sn ELECTROCHIMICA ACTA Liu, P., Logadottir, A., Norskov, J. K. 2003; 48 (25-26): 3731-3742
  • High throughput experimental and theoretical predictive screening of materials - A comparative study of search strategies for new fuel cell anode catalysts JOURNAL OF PHYSICAL CHEMISTRY B Strasser, P., Fan, Q., Devenney, M., WEINBERG, W. H., Liu, P., Norskov, J. K. 2003; 107 (40): 11013-11021

    View details for DOI 10.1021/jp030508z

    View details for Web of Science ID 000185756900009

  • On the compensation effect in heterogeneous catalysis JOURNAL OF PHYSICAL CHEMISTRY B Bligaard, T., Honkala, K., Logadottir, A., Norskov, J. K., Dahl, S., Jacobsen, C. J. 2003; 107 (35): 9325-9331

    View details for DOI 10.1021/jp034447g

    View details for Web of Science ID 000185034700026

  • Atomic and electronic structure of MoS2 nanoparticles (vol B 67, art no 085410, 2003) PHYSICAL REVIEW B Bollinger, M. V., Jacobsen, K. W., Norskov, J. K. 2003; 67 (12)
  • Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters NANOTECHNOLOGY Lauritsen, J. V., Nyberg, M., Vang, R. T., Bollinger, M. V., Clausen, B. S., Topsoe, H., Jacobsen, K. W., Laegsgaard, E., Norskov, J. K., Besenbacher, F. 2003; 14 (3): 385-389
  • Atomic and electronic structure of MoS2 nanoparticles PHYSICAL REVIEW B Bollinger, M. V., Jacobsen, K. W., Norskov, J. K. 2003; 67 (8)
  • Modeling a central ligand in the nitrogenase FeMo cofactor JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Hinnemann, B., Norskov, J. K. 2003; 125 (6): 1466-1467

    Abstract

    In very recent work by Einsle et al. (Science 2002, 297, 1696), a new X-ray crystallographic structure of the FeMo cofactor of nitrogenase with a central ligand was presented. The central ligand is a light atom (N, O, or C), and Einsle et al. suggest that it is nitrogen. We present density functional calculations on the FeMo cofactor, and we investigate N, O, and C as central ligands. We show that both N and O lead to energetically stable FeMo cofactor structures, whereas C is energetically unfavorable. By comparison of bond geometries with the crystallographically determined values, we show that the central ligand is most likely nitrogen.

    View details for DOI 10.1021/ja029041g

    View details for Web of Science ID 000180842200012

    View details for PubMedID 12568592

  • Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110) PHYSICAL REVIEW LETTERS WAHLSTROM, E., Lopez, N., Schaub, R., Thostrup, P., Ronnau, A., Africh, C., Laegsgaard, E., Norskov, J. K., Besenbacher, F. 2003; 90 (2)

    Abstract

    Through an interplay between scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we show that bridging oxygen vacancies are the active nucleation sites for Au clusters on the rutile TiO2(110) surface. We find that a direct correlation exists between a decrease in density of vacancies and the amount of Au deposited. From the DFT calculations we find that the oxygen vacancy is indeed the strongest Au binding site. We show both experimentally and theoretically that a single oxygen vacancy can bind 3 Au atoms on average. In view of the presented results, a new growth model for the TiO2(110) system involving vacancy-cluster complex diffusion is presented.

    View details for DOI 10.1103/PhysRevLett.90.026101

    View details for Web of Science ID 000180444200028

    View details for PubMedID 12570557

  • Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110) Phys. Rev. Lett. Wahlström, E., Lopez, N., Schaub, R., Thostrup, P., Rønnau, A., Africh, C., Norskov, J. K. 2003; 90: 026101
  • The chemistry of one-dimensional metallic edge states in MoS2 nanoclusters Nanotechnology Lauritsen, J., V., Nyberg, M., Vang, R., T., Bollinger, M., V., Clausen, B., S., Topsøe, H., Norskov, J. K. 2003; 14: 385
  • Pareto-optimal alloys Appl. Phys. Lett. Bligaard, T., Johannesson, G., H., Ruban, A., V., Skriver, H., L., Jacobsen, K., W., Nørskov, J., K. 2003; 83: 4527
  • On the compensation effect in heterogeneous catalysis J. Phys. Chem B Bligaard, T., Honkala, K., Logadottir, A., Nørskov, J., K. 2003; 107: 9325
  • High throughput experimental and theoretical predictive screening of materials – A comparative study of search strategies for new fuel cell anode catalysts Phys. Chem B Strasser, P., Fan, Q., Devenney, M., Weinberg, H., W., Liu, P., Nørskov, J., K. 2003; 107: 11013
  • Atomic and electronic structure of MoS2 nanoparticles Phys. Rev. Bollinger, M., V., Jacobsen, K., W., Nørskov, J., K. 2003; 67: 085410
  • Ammonia synthesis over a Ru(0001) surface studied by density functional calculations J. Catal Logadóttir, Á., Nørskov, J., K. 2003; 220: 273
  • A simple and realistic model system for studying hydrogen bonds in b-sheets J. Chem. Phys. Rossmeisl, J., Hinnemann, B., Jacobsen, K., W., Nørskov, J., K., Olsen, O., H., Pedersen, J., T. 2003; 118: 9783
  • The stability of the hydroxylated (0001) surface of a-Al2O3 J. Chem. Phys. Lodziana, Z., Nørskov, J., K., Stoltze, P. 2003; 118: 11179
  • Modeling the electro-oxidation of CO and H2/CO on Pt, Ru, PtRu and Pt3Sn Electrochimica Acta Liu, P., Logadóttir, Á., Nørskov, J., K. 2003; 48: 3731
  • Modeling a central ligand in the nitrogenase FoMo cofactor J. Am. Chem. Soc. Hinnemann, B., Nørskov, J., K. 2003; 25: 1466
  • β-sheet preferences from first principles J. Am. Chem. Soc. Rossmeisl, J., Kristensen, I., Gregersen, M., Nørskov, J., K., Jacobsen, K., W. 2003; 125: 16383
  • Interaction of Pd with steps on alpha-Al2O3(0001) SURFACE SCIENCE Lodziana, Z., Norskov, J. K. 2002; 518 (1-2): L577-L582
  • Atomic and molecular adsorption on Rh(111) JOURNAL OF CHEMICAL PHYSICS Mavrikakis, M., Rempel, J., Greeley, J., Hansen, L. B., Norskov, J. K. 2002; 117 (14): 6737-6744

    View details for DOI 10.1063/1.1507104

    View details for Web of Science ID 000178256100044

  • Catalytic CO oxidation by a gold nanoparticle: A density functional study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Lopez, N., Norskov, J. K. 2002; 124 (38): 11262-11263

    Abstract

    Gold is usually considered very noble. It does not oxidize, and the surface of gold cannot adsorb most molecules from the gas phase. Yet it has been found that nanometer size gold particles on different oxide supports can act as catalysts even at or below room temperature. We present self-consistent density functional calculations showing that even an isolated Au10 cluster should be able to catalyze the CO oxidation reaction even below room temperature. We use the calculations to analyze the origin of this effect and suggest that the extraordinary reactivity can be traced back to special reaction geometries available at small particles in combination with an enhanced ability of low coordinated gold atoms to interact with molecules from the surroundings.

    View details for DOI 10.1021/ja026998a

    View details for Web of Science ID 000178104600019

    View details for PubMedID 12236728

  • Theoretical study of the Au/TiO2(110) interface SURFACE SCIENCE Lopez, N., Norskov, J. K. 2002; 515 (1): 175-186
  • Adsorption-induced restructuring of gold nanochains PHYSICAL REVIEW B Bahn, S. R., Lopez, N., Norskov, J. K., Jacobsen, K. W. 2002; 66 (8)
  • Steam reforming and graphite formation on Ni catalysts JOURNAL OF CATALYSIS Bengaard, H. S., Norskov, J. K., Sehested, J., Clausen, B. S., Nielsen, L. P., Molenbroek, A. M., Rostrup-Nielsen, J. R. 2002; 209 (2): 365-384
  • Universality in heterogeneous catalysis JOURNAL OF CATALYSIS Norskov, J. K., Bligaard, T., Logadottir, A., Bahn, S., Hansen, L. B., Bollinger, M., Bengaard, H., Hammer, B., Sljivancanin, Z., Mavrikakis, M., Xu, Y., Dahl, S., Jacobsen, C. J. 2002; 209 (2): 275-278
  • Combined electronic structure and evolutionary search approach to materials design PHYSICAL REVIEW LETTERS Johannesson, G. H., Bligaard, T., Ruban, A. V., Skriver, H. L., Jacobsen, K. W., Norskov, J. K. 2002; 88 (25)

    Abstract

    We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new "super alloys" are identified in this way.

    View details for DOI 10.1103/PhysRevLett.88.255506

    View details for Web of Science ID 000176554800023

    View details for PubMedID 12097098

  • Monte Carlo simulations of adsorption-induced segregation SURFACE SCIENCE Christoffersen, E., Stoltze, P., Norskov, J. K. 2002; 505 (1-3): 200-214
  • The surface science of enzymes SURFACE SCIENCE Rod, T. H., Norskov, J. K. 2002; 500 (1-3): 678-698
  • Adsorption-induced step formation (vol 87, art no 126102, 2001) PHYSICAL REVIEW LETTERS Thostrup, P., Christoffersen, E., Lorensen, H. T., Jacobsen, K. W., Besenbacher, F., Norskov, J. K. 2002; 88 (4)
  • Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection JOURNAL OF CATALYSIS Jacobsen, C. J., Dahl, S., Boisen, A., Clausen, B. S., Topsoe, H., Logadottir, A., Norskov, J. K. 2002; 205 (2): 382-387
  • Structure sensitivity of CO dissociation on Rh surfaces CATALYSIS LETTERS Mavrikakis, M., Baumer, M., Freund, H. J., Norskov, J. K. 2002; 81 (3-4): 153-156
  • Hydrogen and Synthesis gas by Steam- and CO2 reforming Adv. Catal. Rostrup-Nielsen, J., R., Sehested, J., Nørskov, J., K. 2002; 47: 65
  • Universality in heterogeneous catalysis J. Catal. Nørskov, J., K., Bligaard, T., Logadottir, A., Bahn, S., Hansen, L., B., Bollinger, M. 2002; 209: 275
  • Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection J.Catal. Jacobsen, C., J.H., Dahl, S., Boisen, A., Clausen, B., S., Topsøe, H., Logadottir, A., Norskov, J. K. 2002; 205: 382
  • Electronic structure and catalysis on metal surfaces Ann. Rev. Phys. Chem. Greeley, J., Nørskov, J., K., Mavrikakis, M. 2002; 53: 319
  • Catalytic CO oxidation by a gold nanoparticle - A density functional study J. Am. Chem. Soc. Lopez, N., Nørskov, J., K. 2002; 124: 11262
  • Adsorption-induced restructuring of gold nanochains Phys. Rev. B Bahn, S., R., Lopez, N., Nørskov, J., K., Jacobsen, K., W. 2002; 66: 081405(R)
  • The surface science of enzymes Surf.Sci. Rod, T., H., Nørskov, J., K. 2002; 500: 678
  • Steam reforming and graphite formation on Ni catalysts J. Catal. Bengaard, H., S., Nørskov, J., K., Sehested, J., S., Clausen, B., S., Nielsen, L., P., Molenbroek, A. 2002; 209: 365
  • Theoretical study of the Au/TiO2 (110) interface Surf. Sci. Lopez, N., Nørskov, J., K. 2002; 515: 175
  • Structure sensitivity of CO dissociation on Rh surfaces Catal. Lett. Mavrikakis, M., Bäumer, M., Freund, H., J., Nørskov, J., K. 2002; 81: 153
  • Monte Carlo simulations of adsorption-induced segregation Surf. Sci. Christoffersen, E., Stoltze, P., Nørskov, J., K. 2002; 505: 200
  • Interaction of Pd with steps on α-Al2O3(0001) Surf. Sci. Lodziana, Z., Nørskov, J., K. 2002; 518: L577
  • Combined electronic structure and evolutionary search approach to materials design Phys. Rev. Lett. Johannesson, G., H., Bligaard, T., Ruban, A., V., Skriver, H., L., Jacobsen, K., W., Nørskov, J., K. 2002; 88: 255506
  • Atomic and molecular adsorption on Rh(111) J. Chem. Phys. Mavrikakis, M., Rempel, J., Greeley, J., Hansen, L., B., Nørskov, J., K. 2002; 117: 6737
  • Oxygen vacancies as active sites for water dissociation on rutile TiO2(110) PHYSICAL REVIEW LETTERS Schaub, R., Thostrup, P., Lopez, N., Laegsgaard, E., Stensgaard, I., Norskov, J. K., Besenbacher, F. 2001; 87 (26)

    Abstract

    Through an interplay between scanning tunneling microscopy experiments and density functional theory calculations, we determine unambiguously the active surface site responsible for the dissociation of water molecules adsorbed on rutile TiO(2)(110). Oxygen vacancies in the surface layer are shown to dissociate H(2)O through the transfer of one proton to a nearby oxygen atom, forming two hydroxyl groups for every vacancy. The amount of water dissociation is limited by the density of oxygen vacancies present on the clean surface exclusively. The dissociation process sets in as soon as molecular water is able to diffuse to the active site.

    View details for DOI 10.1103/PhysRevLett.87.266104

    View details for Web of Science ID 000172999700019

    View details for PubMedID 11800845

  • Electronic factors in catalysis: the volcano curve and the effect of promotion in catalytic ammonia synthesis APPLIED CATALYSIS A-GENERAL Dahl, S., Logadottir, A., Jacobsen, C. J., Norskov, J. K. 2001; 222 (1-2): 19-29
  • Kinetics of the Anode Processes in PEM Fuel Cells - The Promoting Effect of Ru in PtRu Anodes FUEL CELLS Liu, P., Norskov, J. K. 2001; 1 (3-4): 192-201
  • One-dimensional metallic edge states in MoS2 PHYSICAL REVIEW LETTERS Bollinger, M. V., Lauritsen, J. V., Jacobsen, K. W., Norskov, J. K., Helveg, S., Besenbacher, F. 2001; 87 (19)

    Abstract

    By the use of density functional calculations it is shown that the edges of a two-dimensional slab of insulating MoS2 exhibit several metallic states. These edge states can be viewed as one-dimensional conducting wires, and we show that they can be observed directly using scanning tunneling microscopy for single-layer MoS2 nanoparticles grown on a support.

    View details for DOI 10.1103/PhysRevLett.87.196803

    View details for Web of Science ID 000172027200043

    View details for PubMedID 11690441

  • Adsorption-induced step formation PHYSICAL REVIEW LETTERS Thostrup, P., Christoffersen, E., Lorensen, H. T., Jacobsen, K. W., Besenbacher, F., Norskov, J. K. 2001; 87 (12)

    Abstract

    Through an interplay between density functional calculations, Monte Carlo simulations and scanning tunneling microscopy experiments, we show that an intermediate coverage of CO on the Pt(110) surface gives rise to a new rough equilibrium structure with more than 50% step atoms. CO is shown to bind so strongly to low-coordinated Pt atoms that it can break Pt-Pt bonds and spontaneously form steps on the surface. It is argued that adsorption-induced step formation may be a general effect, in particular at high gas pressures and temperatures.

    View details for DOI 10.1103/PhysRevLett.87.126102

    View details for Web of Science ID 000171122700042

    View details for PubMedID 11580529

  • Catalyst design by interpolation in the periodic table: Bimetallic ammonia synthesis catalysts JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Jacobsen, C. J., Dahl, S., Clausen, B. S., Bahn, S., Logadottir, A., Norskov, J. K. 2001; 123 (34): 8404-8405

    View details for DOI 10.1021/ja010963d

    View details for Web of Science ID 000170730000028

    View details for PubMedID 11516293

  • Structure and reactivity of Ni-Au nanoparticle catalysts JOURNAL OF PHYSICAL CHEMISTRY B Molenbroek, A. M., Norskov, J. K., Clausen, B. S. 2001; 105 (23): 5450-5458

    View details for DOI 10.1021/jp0043975

    View details for Web of Science ID 000169371400013

  • The CO/Pt(111) puzzle JOURNAL OF PHYSICAL CHEMISTRY B Feibelman, P. J., Hammer, B., Norskov, J. K., WAGNER, F., Scheffler, M., Stumpf, R., Watwe, R., Dumesic, J. 2001; 105 (18): 4018-4025
  • Synergetic effects in CO adsorption on Cu-Pd(111) alloys SURFACE SCIENCE Lopez, N., Norskov, J. K. 2001; 477 (1): 59-75
  • Anode materials for low-temperature fuel cells: A density functional theory study JOURNAL OF CATALYSIS Christoffersen, E., Liu, P., Ruban, A., Skriver, H. L., Norskov, J. K. 2001; 199 (1): 123-131
  • Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111) JOURNAL OF CHEMICAL PHYSICS Watwe, R. M., Cortright, R. D., Mavrikakis, M., Norskov, J. K., Dumesic, J. A. 2001; 114 (10): 4663-4668
  • Ligand and ensemble effects in adsorption on alloy surfaces PHYSICAL CHEMISTRY CHEMICAL PHYSICS Liu, P., Norskov, J. K. 2001; 3 (17): 3814-3818
  • The CO/Pt(111) puzzle J.Phys.Chem.B Feibelmann, P., J., Hammer, B., Nørskov, J., K., Wagner, F., Scheffler, M., Stumpf, R. 2001; 105: 4018
  • Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111) J.Chem.Phys. Watwe, R., M., Cortright, R., D., Mavrikakis, M., Nørskov, J., K., Dumesic, J., A. 2001; 114: 4663
  • Ligand and ensemble effects in adsorption on alloy surfaces Phys.Chem.Chem.Phys. Liu, P., Nørskov, J., K. 2001; 3: 3814
  • Catalysis frozen in time Nature Nørskov, J., K. 2001; 414: 405
  • Electronic factors in catalysis: The vulcano curve and the effect of promotion in catalytic ammonia synthesis Appl.Cat.A Dahl, S., Logadottir, A., Jacobsen, C., J.H., Nørskov, J., K. 2001; 222: 19
  • Catalyst design by interpolation in the periodic table: Bimetallic ammonia synthesis catalysts J.Am.Chem.Soc. Jacobsen, C., J.H., Dahl, S., Clausen, B., S., Bahn, S., Logadottir, A., Nørskov, J., K. 2001; 123: 8404
  • Anode materials for low temperature fuel cells J.Catal. Christoffersen, E., Liu, P., Ruban, A., Skriver, H., L., Nørskov, J., K. 2001; 119: 123
  • Catalysis from first principles FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION Mavrikakis, M., Norskov, J. K. 2001; 97 (325): 131-134
  • The Brønsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts J.Catal. Logadottir, A., Rod, T., H., Nørskov, J., K., Hammer, B., Dahl, S., Jacobsen, C., J.H. 2001; 197: 229
  • Synergetic effects in CO adsorption on Cu-Pd(111) alloys Surf.Sci Lopez, N., Nørskov, J., K. 2001; 477: 59
  • Structure and reactivity of Ni-Au nanoparticle catalysts J. Phys. Chem. B Molenbroek, A., M., Nørskov, J., K., Clausen, B., S. 2001; 105: 5450
  • Oxygen vacancies as active sites for water dissociation on rutile TiO2(110) Phys.Rev.Lett. Schaub, R., Thostrup, P., Lopez, N., Lægsgaard, E., Stensgaard, I., Nørskov, J., K. 2001; 87: 266104
  • N2 dissociation on Fe(110) and Fe/Ru(0001): What is the role of steps? Surf.Sci. Egeberg, R., C., Dahl, S., Logadottir, A., Larsen, J., H., Nørskov, J., K., Chorkendorff, I. 2001; 491: 183
  • The effect of strain for N2 dissociation on Fe surfaces Surf.Sci. Logadottir, A., Nørskov, J., K. 2001; 489: 135
  • Kinetics of the anode processes in PEM fuel cells - The promoting effect of Ru in PtRu anodes Fuel Cells Liu, P., Nørskov, J., K. 2001; 1: 192
  • One-dimensional metallic edge states in MoS2 Phys.Rev.Lett. Bollinger, M., V., Lauritsen, J., V., Jacobsen, K., W., Nørskov, J., K., Helveg, S., Besenbacher, F. 2001; 87: 196803
  • Adsorption-induced step formation Phys.Rev.Lett. Thostrup, P., Christoffersen, E., Lorensen, H., T., Jacobsen, K., W., Besenbacher, F., Nørskov, J., K. 2001; 87: 126102
  • Adsorption of Cu and Pd on a-Al2O3(0001) surfaces with different stoichiometries J.Chem.Phys. Lodziana, Z., Nørskov, J., K. 2001; 115: 11261
  • Modeling the nitrogenase FeMo cofactor JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Rod, T. H., Norskov, J. K. 2000; 122 (51): 12751-12763

    View details for DOI 10.1021/ja00163q

    View details for Web of Science ID 000166045000018

  • Steps, kinks, and segregation at metallic surfaces PROGRESS IN SURFACE SCIENCE Skriver, H. L., Ruban, A. V., Norskov, J. K., Vitos, L., Kollar, J. 2000; 64 (3-8): 193-198
  • Surface chemistry in three dimensions: CO dissociation between two surfaces CHEMICAL PHYSICS LETTERS Bollinger, M. V., Jacobsen, K. W., Norskov, J. K. 2000; 322 (5): 307-311
  • Diffusion of N adatoms on the Fe(100) surface PHYSICAL REVIEW LETTERS Pedersen, M. O., Osterlund, L., Mortensen, J. J., Mavrikakis, M., Hansen, L. B., Stensgaard, I., Laegsgaard, E., Norskov, J. K., Besenbacher, F. 2000; 84 (21): 4898-4901
  • A comparative theoretical study of the hydrogen, methyl, and ethyl chemisorption on the Pt(111) surface JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Papoian, G., Norskov, J. K., Hoffmann, R. 2000; 122 (17): 4129-4144
  • Ammonia synthesis at low temperatures JOURNAL OF CHEMICAL PHYSICS Rod, T. H., Logadottir, A., Norskov, J. K. 2000; 112 (12): 5343-5347
  • Atomic-scale structure of single-layer MoS2 nanoclusters PHYSICAL REVIEW LETTERS Helveg, S., Lauritsen, J. V., Laegsgaard, E., Stensgaard, I., Norskov, J. K., Clausen, B. S., Topsoe, H., Besenbacher, F. 2000; 84 (5): 951-954
  • Making gold less noble CATALYSIS LETTERS Mavrikakis, M., Stoltze, P., Norskov, J. K. 2000; 64 (2-4): 101-106
  • Molecular aspects of the H2 activation on MoS2 based catalysts - the role of dynamic surface arrangements J.Mol.Catal. A: Chemical Byskov, L., S., Bollinger, M., Nørskov, J., K., Clausen, B., S., Topsøe, H. 2000; 163: 117
  • Atomic-scale structure of single-layer MoS2 nano-clusters Phys.Rev.Lett. Helveg, S., Lauritsen, J., V., Stensgaard, I., Nørskov, J., K., Clausen, B., S., Topsøe, H. 2000; 84: 951
  • Theoretical surface science and catalysis - calculations and concepts Adv. Catal. Hammer, B., Nørskov, J., K. 2000; 45: 71
  • Edge termination of MoS2 and CoMoS catalyst principles Catal.Lett. Byskov, L., S., Nørskov, J., K., Clausen, B., S., Topsøe, H. 2000; 64: 95
  • How to power a nanomotor Science Besenbacher, F., Nørskov, J., K. 2000; 290: 1520
  • Diffusion of N adatoms on the Fe(100) surface Phys.Rev.Lett. Pedersen, M., Ø., Österlund, L., Mortensen, J., J., Mavrikakis, M., Hansen, L., B., Stensgaard, I., Norskov, J. K. 2000; 84: 4898
  • Asymmetric pair distribution functions in catalysis Top. Catal. Clausen, B., S., Nørskov, J., K. 2000; 10: 221
  • Ammonia synthesis at low temperatures J.Chem.Phys. Rod, T., H., Logadottir, A., Nørskov, J., K. 2000; 112: 5343
  • Theoretical studies of stability and reactivity of CHx species on Ni(111) J.Catal. Watwe, R., M., Bengaard, H., S., Rostrup-Nielsen, J., R., Dumesic, J., A., Nørskov, J., K. 2000; 189: 16
  • Theoretical studies of stability and reactivity of C2 hydrocarbon species on Pt clusters, Pt(111) and Pt(211) J.Phys.Chem.B Watwe, R., M., Cortright, R., D., Nørskov, J., K., Dumesic, J., A. 2000; 104: 2299
  • Surface chemistry in three dimensions - CO dissociation between two surfaces Chem.Phys.Lett. Bollinger, M., V., Jacobsen, K., W., Nørskov, J., K. 2000; 322: 307
  • Steps, kinks, and segregation at metallic surfaces Progress in Surf.Sci. Skriver, H., L., Ruban, A., V., Nørskov, J., K., Vitos, L., Kollár, J. 2000; 64: 193
  • Modeling the nitrogenase FeMo-cofactor J.Am.Chem.Soc. Rod, T., H., Nørskov, J., K. 2000; 122: 12751
  • Making gold less noble Catal.Lett. Mavrikakis, M., Stoltze, P., Nørskov, J., K. 2000; 64: 101
  • A comparative theoretical study of the hydrogen, methyl, and ethyl chemisorption on the Pt(111) surface J.Am.Chem.Soc. Papoian, G., Nørskov, J., K., Hoffmann, R. 2000; 122: 4129
  • Theoretical studies of stability and reactivity of CHx species on Ni(111) JOURNAL OF CATALYSIS Watwe, R. M., Bengaard, H. S., Rostrup-Nielsen, J. R., Dumesic, J. A., Norskov, J. K. 2000; 189 (1): 16-30
  • Chemisorption of methane on Ni(100) and Ni(111) surfaces with preadsorbed potassium JOURNAL OF CATALYSIS Bengaard, H. S., Alstrup, I., Chorkendorff, I., Ullmann, S., Rostrup-Nielsen, J. R., Norskov, J. K. 1999; 187 (1): 238-244
  • DFT calculations of unpromoted and promoted MoS2-based hydrodesulfurization catalysts JOURNAL OF CATALYSIS Byskov, L. S., Norskov, J. K., Clausen, B. S., Topsoe, H. 1999; 187 (1): 109-122
  • Mechanisms of self-diffusion on Pt(110) PHYSICAL REVIEW B Lorensen, H. T., Norskov, J. K., Jacobsen, K. W. 1999; 60 (8): R5149-R5152
  • Oxygen adsorption on Pt(110)-(1x2): new high-coverage structures SURFACE SCIENCE Helveg, S., Lorensen, H. T., Horch, S., Laegsgaard, E., Stensgaard, I., Jacobsen, K. W., Norskow, J. K., Besenbacher, F. 1999; 430 (1-3): L533-L539
  • Surface segregation energies in transition-metal alloys PHYSICAL REVIEW B Ruban, A. V., Skriver, H. L., Norskov, J. K. 1999; 59 (24): 15990-16000
  • How a gold substrate can increase the reactivity of a Pt overlayer SURFACE SCIENCE Pedersen, M. O., Helveg, S., Ruban, A., Stensgaard, I., Laegsgaard, E., Norskov, J. K., Besenbacher, F. 1999; 426 (3): 395-409
  • Nitrogen adsorption and hydrogenation on a MoFe6S9 complex PHYSICAL REVIEW LETTERS Rod, T. H., Hammer, B., Norskov, J. K. 1999; 82 (20): 4054-4057
  • Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen NATURE Horch, S., Lorensen, H. T., Helveg, S., Laegsgaard, E., Stensgaard, I., Jacobsen, K. W., Norskov, J. K., Besenbacher, F. 1999; 398 (6723): 134-136
  • Nitrogen adsorption and dissociation on Fe(111) JOURNAL OF CATALYSIS Mortensen, J. J., Hansen, L. B., Hammer, B., Norskov, J. K. 1999; 182 (2): 479-488
  • Nitrogen adsorption on Fe(111), (100), and (110) surfaces SURFACE SCIENCE Mortensen, J. J., Ganduglia-Pirovano, M. V., Hansen, L. B., Hammer, B., Stoltze, P., Norskov, J. K. 1999; 422 (1-3): 8-16
  • Advances in deep desulfurization SCIENCE AND TECHNOLOGY IN CATALYSIS 1998 Topsoe, H., Knudsen, K. G., Byskov, L. S., Norskov, J. K., Clausen, B. S. 1999; 121: 13-22
  • Nitrogen adsorption and hydrogenation in a MoFe6S9 complex Phys.Rev.Lett. Rod, T., H., Nørskov, J., K., Hammer, B. 1999; 82: 4054
  • Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen Nature Horch, S., Lorensen, H., T., Helveg, S., Lægsgaard, E., Stensgaard, I., Jacobsen, K., W., Norskov, J. K. 1999; 398: 134
  • Oxygen adsorption on Pt(110)-(1x2): new high-coverage structures Surf.Sci. Helveg, S., Lorensen, H., T., Horch, S., Lægsgaard, E., Stensgaard, I., Jacobsen, K., W., Norskov, J. K. 1999; 430: L533
  • Improved adsorption energetics within density functional theory using revised PBE functionals Phys.Rev.B Hammer, B., Hansen, L., B., Nørskov, J., K. 1999; 59: 7413
  • How a gold substrate can increase the reactivity of a Pt overlayer Surf.Sci. Pedersen, M., Ø., Stensgaard, I., Lægsgaard, E., Hammer, B., Nørskov, J., K., Besenbacher, F. 1999; 426: 395
  • Chemisorption of methane on Ni(100) and Ni(111) surfaces with preadsorbed potassium J.Catal. Bengaard, H., S., Alstrup, I., Chorkendorff, I., Ullmann, S., Rostrup-Nielsen, J., R., Nørskov, J., K. 1999; 187: 238
  • Advances in deep desulfurization Studies in Surface Science and Catalysis Topsøe, H., Knudsen, K., G., Byskov, L., S., Nørskov, J., K., Clausen, B., S. 1999; 121: 13
  • Theoretical analysis of hydrogen hemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) pseudomorphic overlayers Phys.Rev.B Pallassana, V., Neurock, M., Hansen, L., B., Hammer, B., Nørskov, J., K. 1999; 60: 6146
  • Surface segregation energies in transition metal alloys Phys.Rev.B Ruban, A., V., Skriver, H., L., Nørskov, J., K. 1999; 59: 15900
  • Nitrogen adsorption on Fe(111), (100), and (110) surfaces Surf.Sci. Mortensen, J., J., Ganduglia-Pirovano, M., V., Hansen, L., B., Hammer, B., Stoltze, P., Nørskov, J., K. 1999; 422: 8
  • Molecular N2 chemisorption - Specific adsorption on step defect sites on Pt surfaces J.Chem.Phys. Tripa, C., E., Zubkov, T., S., Yates, J., T., Mavrikakis, M., Nørskov, J., K. 1999; 111: 8651
  • Mechanisms of self-diffusion on Pt(110) Phys.Rev.B Lorensen, H., T., Nørskov, J., K., Jacobsen, K., W. 1999; 60: R5149
  • The role of steps in N2 activation on Ru(0001) Phys.Rev.Lett. Dahl, S., Logadottir, A., Egeberg, R., C., Larsen, J., H., Chorkendorff, I., Törnqvist, E., Norskov, J. K. 1999; 83: 1814
  • Nitrogen adsorption and dissociation on Fe(111) J.Catal Mortensen, J., J., Hansen, L., B., Hammer, B., Nørskov, J., K. 1999; 182: 479
  • DFT calculations of unpromoted and promoted MoS2 based hydordesulfurization catalysts J.Catal. Byskov, L., S., Nørskov, J., K., Clausen, B., S., Topsøe, H. 1999; 187: 109
  • Effect of strain on the reactivity of metal surfaces PHYSICAL REVIEW LETTERS Mavrikakis, M., Hammer, B., Norskov, J. K. 1998; 81 (13): 2819-2822
  • A theoretical study of adsorbate-adsorbate interactions on Ru(0001) SURFACE SCIENCE Mortensen, J. J., Hammer, B., Norskov, J. K. 1998; 414 (3): 315-329
  • Design of a surface alloy catalyst for steam reforming SCIENCE Besenbacher, F., Chorkendorff, I., Clausen, B. S., Hammer, B., Molenbroek, A. M., Norskov, J. K., Stensgaard, I. 1998; 279 (5358): 1913-1915
  • Crystal-structure contribution to the solid solubility in transition metal alloys PHYSICAL REVIEW LETTERS Ruban, A. V., Skriver, H. L., Norskov, J. K. 1998; 80 (6): 1240-1243
  • Sulphur bonding in transition metal sulphides and MoS2 based structures TRANSITIONAL METAL SULPHIDES Byskov, L. S., Norskov, J. K., Clausen, B. S., Topsoe, H. 1998; 60: 155-168
  • The effect of strain on the reactivity of metal surfaces Phys.Rev.Lett. Mavrikakis, M., Hammer, B., Nørskov, J., K. 1998; 81: 2819
  • Simulations of homoepitaxial growth of Pt(111): Island shapes and the growth mode Scan.Micr. Jacobsen, J., Jacobsen, K., W., Nørskov, J., K. 1998; 12: 81
  • Crystal-structure contribution to the solid solubility in transition metal alloys Phys.Rev.Lett. Ruban, A., V., Skriver, H., L., Nørskov, J., K. 1998; 80: 1240
  • Alkali promotion of N2 dissociation over Ru(0001) Phys.Rev.Lett. Mortensen, J., J., Hammer, B., Nørskov, J., K. 1998; 80: 4333
  • Design of a surface alloy catalyst for steam reforming Science Besenbacher, F., Chorkendorff, I., Clausen, B., S., Hammer, B., Molenbroek, A., Nørskov, J., K. 1998; 279: 1913
  • N2 interaction with Fe surfaces Israeli Journal of Chemistry Christoffersen, E., Mortensen, J., J., Stoltze, P., Nørskov, J., K. 1998; 38: 279
  • A theoretical study of adsorbate-adsorbate interactions on Ru(0001) Surf.Sci. Mortensen, J., J., Hammer, B., Nørskov, J., K. 1998; 414: 315
  • Adsorbate reorganization at steps: NO on Pd(211) PHYSICAL REVIEW LETTERS Hammer, B., Norskov, J. K. 1997; 79 (22): 4441-4444
  • Growth of Co on Cu(111): subsurface growth of trilayer Co islands SURFACE SCIENCE Pedersen, M. O., Bonicke, I. A., Laegsgaard, E., Stensgaard, I., Ruban, A., Norskov, J. K., Besenbacher, F. 1997; 387 (1-3): 86-101
  • CO adsorption and dissociation on Pt(111) and Ni(111) surfaces SURFACE SCIENCE Morikawa, Y., Mortensen, J. J., Hammer, B., Norskov, J. K. 1997; 386 (1-3): 67-72
  • Phase diagrams for surface alloys PHYSICAL REVIEW B Christensen, A., Ruban, A. V., Stoltze, P., Jacobsen, K. W., Skriver, H. L., Norskov, J. K., Besenbacher, F. 1997; 56 (10): 5822-5834
  • Sulfur bonding in MoS2 and Co-Mo-S structures ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Byskov, L. S., Hammer, B., Norskov, J. K., Clausen, B. S., Topsoe, H. 1997; 213: 95-PETR
  • Surface electronic structure and reactivity of transition and noble metals JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL Ruban, A., Hammer, B., Stoltze, P., Skriver, H. L., Norskov, J. K. 1997; 115 (3): 421-429
  • Scattering and conductance quantization in three-dimensional metal nanocontacts PHYSICAL REVIEW B Brandbyge, M., Jacobsen, K. W., Norskov, J. K. 1997; 55 (4): 2637-2650
  • Sulfur bonding in MoS2 and Co-Mo-S structures CATALYSIS LETTERS Byskov, L. S., Hammer, B., Norskov, J. K., Clausen, B. S., Topsoe, H. 1997; 47 (3-4): 177-182
  • Sulfur bonding in MoS2 and Co-Mo-S structures Catal.Lett. Byskov, L., S., Hammer, B., Nørskov, J., K., Clausen, B., S., Topsøe, H. 1997; 47: 177
  • Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces Catal.Lett. Hammer, B., Nielsen, O., H., Nørskov, J., K. 1997; 46: 31
  • Scattering and conductance quantization in three-dimensional metal nanocontacts Phys.Rev.B Brandbyge, M., Jacobsen, K., W., Nørskov, J., K. 1997; 55: 2637
  • Kinetic implications of dynamic changes in catalyst morphology during methanol synthesis over Cu/ZnO catalysts J.Catal. Ovesen, C., V., Clausen, B., S., Schiøtz, J., Stoltze, P., Topsøe, H., Nørskov, J., K. 1997; 168: 133
  • Comment on "Cs-induced relaxation of the Cu(110) surface" Phys.Rev.Lett. Egsgaard Madsen, A., C., Stoltze, P., Jacobsen, K., W., Nørskov, J., K., Nørskov, J., K. 1997; 78: 158
  • CO adsorption and dissociation on Pt(111) and Ni(111) surfaces Surf.Sci. Morikawa, Y., Mortensen, J., J., Hammer, B., Nørskov, J., K. 1997; 386: 67
  • Growth of Co on Cu(111), Subsurface growth of trilayer Co islands Surf.Sci. Pedersen, M., Ø., Bönicke, I., A., Lægsgaard, E., Stensgaard, I., Ruban, A., Nørskov, J., K. 1997; 387: 86
  • Density functional calculations of N2 adsorption and dissociation on a Ru(0001) surface J.Catal. Mortensen, J., J., Morikawa, Y., Hammer, B., Nørskov, J., K. 1997; 169: 85
  • Adsorbate reorganization at steps: NO on Pd(211) Phys.Rev.Lett. Hammer, B., Nørskov, J., K. 1997; 79: 4441
  • A comparison of N2 and CO adsorption on Ru(001) Zeitschrift für Physikalische Chemie Mortensen, J., J., Morikawa, Y., Hammer, B., Nørskov, J., K. 1997; 198: 113
  • Theory of adsorption and surface reactions CHEMISORPTION AND REACTIVITY ON SUPPORTED CLUSTERS AND THIN FILMS Hammer, B., Norskov, J. K. 1997; 331: 285-351
  • Surface electronic structure and reactivity of transition and noble metals J.Mol.Catal. A Ruban, A., Hammer, B., Stoltze, P., Skriver, H., L., Nørskov, J., K. 1997; 115: 421
  • Importance of dynamics in real catalyst systems DYNAMICS OF SURFACES AND REACTION KINETICS IN HETEROGENEOUS CATALYSIS Topsoe, K., Ovesen, C. V., Clausen, B. S., Topsoe, N. Y., Nielsen, P. E., TORNQVIST, E., Norskov, J. K. 1997; 109: 121-139
  • A semi-empirical effective medium theory for metals and alloys SURFACE SCIENCE Jacobsen, K. W., Stoltze, P., Norskov, J. K. 1996; 366 (2): 394-402
  • A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111) surfaces JOURNAL OF CHEMICAL PHYSICS Kratzer, P., Hammer, B., Norskov, J. K. 1996; 105 (13): 5595-5604
  • Island shapes in homoepitaxial growth of Pt(111) SURFACE SCIENCE Jacobsen, J., Jacobsen, K. W., Norskov, J. K. 1996; 359 (1-3): 37-44
  • Electronic factors determining the reactivity of metal surfaces (vol 343, pg 211, 1995) SURFACE SCIENCE Hammer, B., Norskov, J. K. 1996; 359 (1-3): 306-306
  • Stability of adsorbed hydrogen on Si(100) under changes of the surface potential SURFACE REVIEW AND LETTERS Kratzer, P., Hammer, B., Grey, F., Norskov, J. K. 1996; 3 (2): 1227-1233
  • Electronic factors determining the reactivity of metal surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Norskov, J. K., Hammer, B., Kratzer, P., Mortensen, J. J., Morikawa, Y. 1996; 211: 5-PHYS
  • Anisotropic corner diffusion as origin for dendritic growth on hexagonal substrates SURFACE SCIENCE Brune, H., Roder, H., Bromann, K., Kern, K., Jacobsen, J., Stoltze, P., Jacobsen, K., NORSKOV, J. 1996; 349 (1): L115-L122
  • CO chemisorption at metal surfaces and overlayers PHYSICAL REVIEW LETTERS Hammer, B., Morikawa, Y., Norskov, J. K. 1996; 76 (12): 2141-2144
  • Microkinetic analysis of the water-gas shift reaction under industrial conditions JOURNAL OF CATALYSIS Ovesen, C. V., Clausen, B. S., Hammershoi, B. S., Steffensen, G., ASKGAARD, T., Chorkendorff, I., Norskov, J. K., Rasmussen, P. B., Stoltze, P., Taylor, P. 1996; 158 (1): 170-180
  • Incomplete melting of the Si(100) surface from large molecular-dynamics simulations using the effective-medium tight-binding model Surf.Sci. Stokbro, K., Jacobsen, K., W., Nørskov, J., K., Deaven, D., M., Wang, C., Z., Ho, K., M. 1996; 360: 221
  • Anisotropic corner diffusion as origin for dendritic growth on hexagonal substrates Surf.Sci. Brune, H., Röder, H., Bromann, K., Kern, K., Jacobsen, J., Stoltze, P., Norskov, J. K. 1996; 349: L115
  • Designing surface alloys with specific active sites Catal.Lett. Holmblad, P., M., Larsen, J., H., Chorkendorff, I., Nielsen, L., P., Besenbacher, F., Stensgaard, I., Norskov, J. K. 1996; 40: 131
  • CO chemisorption over metal surfaces and overlayers Phys.Rev.Lett. Hammer, B., Morikawa, Y., Nørskov, J., K. 1996; 76: 2141
  • A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111) surfaces J.Chem.Phys. Kratzer, P., Hammer, B., Nørskov, J., K. 1996; 105: 5595
  • A semi-empirical effective medium theory for metals and alloys Surf.Sci. Jacobsen, K., W., Stoltze, P., Nørskov, J., K. 1996; 366: 394
  • A microkinetic analysis of the water-gas shift reaction under industrial conditions J.Catal. Ovesen, C., V., Clausen, B., S., Hammershøi, B., Steffensen, G., Askgaard, T., Chorkendorff, I., Norskov, J. K. 1996; 158: 170
  • Stability of adsorbed hydrogen on Si(100) under changes of the surface potential Surf.Rev.and Lett. Kratzer, P., Hammer, B., Grey, F., Nørskov, J., K. 1996; 3: 1227
  • Island shapes in homoepitaxial growth of Pt(111) Surf.Sci. Jacobsen, J., Jacobsen, K., W., Nørskov, J., K. 1996; 359: 37
  • Geometric and electronic factors determining the difference in reactivity of H2 on Cu(110) and Cu(111) Surf.Sci. Kratzer, P., Hammer, B., Nørskov, J., K. 1996; 359: 45
  • Designing surface alloys with specific active sites CATALYSIS LETTERS Holmblad, P. M., Larsen, J. H., Chorkendorff, I., Nielsen, L. P., Besenbacher, F., Stensgaard, I., Laegsgaard, E., Kratzer, P., Hammer, B., Norskov, J. K. 1996; 40 (3-4): 131-135
  • Fractal and dendritic growth of surface aggregates DISORDERED MATERIALS AND INTERFACES Brune, H., Bromann, K., Kern, K., Jacobsen, J., Stoltze, P., Jacobsen, K., NORSKOV, J. 1996; 407: 379-389
  • Electronic factors determining the reactivity of metal surfaces SURFACE SCIENCE Hammer, B., Norskov, J. K. 1995; 343 (3): 211-220
  • ELECTRONIC-STRUCTURE, TOTAL ENERGIES, AND STM IMAGES OF CLEAN AND OXYGEN-COVERED AL(111) PHYSICAL REVIEW B Jacobsen, J., Hammer, B., Jacobsen, K. W., Norskov, J. K. 1995; 52 (20): 14954-14962
  • EFFECT OF STRAIN ON SURFACE-DIFFUSION AND NUCLEATION PHYSICAL REVIEW B Brune, H., Bromann, K., Roder, H., Kern, K., Jacobsen, J., Stoltze, P., Jacobsen, K., NORSKOV, J. 1995; 52 (20): 14380-14383
  • WHY GOLD IS THE NOBLEST OF ALL THE METALS NATURE Hammer, B., Norskov, J. K. 1995; 376 (6537): 238-240
  • ATOMIC-SCALE DETERMINATION OF MISFIT DISLOCATION LOOPS AT METAL-METAL INTERFACES PHYSICAL REVIEW LETTERS Jacobsen, J., Nielsen, L. P., Besenbacher, F., Stensgaard, I., Laegsgaard, E., Rasmussen, T., Jacobsen, K. W., Norskov, J. K. 1995; 75 (3): 489-492
  • SURFACE STRESS, SURFACE ELASTICITY, AND THE SIZE EFFECT IN SURFACE SEGREGATION PHYSICAL REVIEW B Schmid, M., Hofer, W., Varga, P., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1995; 51 (16): 10937-10946
  • THE BOND-ENERGY MODEL FOR HYDROTREATING REACTIONS - THEORETICAL AND EXPERIMENTAL ASPECTS BULLETIN DES SOCIETES CHIMIQUES BELGES Topsoe, H., Clausen, B. S., Topsoe, N. Y., Norskov, J. K., Ovesen, C. V., Jacobsen, C. J. 1995; 104 (4-5): 283-291
  • ISLAND SHAPE-INDUCED TRANSITION FROM 2D TO 3D GROWTH FOR PT/PT(111) PHYSICAL REVIEW LETTERS Jacobsen, J., Jacobsen, K. W., Stoltze, P., Norskov, J. K. 1995; 74 (12): 2295-2298
  • QUANTIZED CONDUCTANCE IN AN ATOM-SIZED POINT-CONTACT - REPLY PHYSICAL REVIEW LETTERS Olesen, L., Laegsgaard, E., Stensgaard, I., Besenbacher, F., Schiotz, J., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1995; 74 (11): 2147-2147
  • DEALLOYING PHASE-SEPARATION DURING GROWTH OF AU ON NI(110) PHYSICAL REVIEW LETTERS Nielsen, L. P., Besenbacher, F., Stensgaard, I., Laegsgaard, E. 1995; 74 (7): 1159-1162
  • SIZE DEPENDENCE OF PHASE-SEPARATION IN SMALL BIMETALLIC CLUSTERS JOURNAL OF PHYSICS-CONDENSED MATTER Christensen, A., Stoltze, P., Norskov, J. K. 1995; 7 (6): 1047-1057
  • De-alloying phase separation during growth of Au on Ni(110) Phys. Rev. Lett. Pleth-Nielsen, L., Besenbacher, F., Stensgaard, I., Lægsgaard, E., Engdahl, C., Stoltze, P., Norskov, J. K. 1995; 74: 1159
  • Atomic-scale determination of misfit dislocation loops at metal-metal interfaces Phys. Rev. Lett. Jacobsen, J., Nielsen, L., P., Besenbacher, F., Stensgaard, I., Lægsgaard, E., Rasmussen, T., Norskov, J. K. 1995; 75: 489
  • Surface stress, surface elasticity and the size effect in surface segregation Phys. Rev. B Schmid, M., Hofer, W., Varga, P., Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1995; 51: 10937
  • Electronic factors determining the reactivity of metal surfaces Surf. Sci. Hammer, B., Nørskov, J., K. 1995; 343: 211
  • Size dependence of phase separation in small bimetallic clusters J. Phys.: Cond. Matter Christensen, A., Stoltze, P., Nørskov, J., K. 1995; 7: 1047
  • Reply to Comment in Phys.Rev.Lett. on “Quantized conductance in an atom-sized point contact” Phys.Rev.Lett. Olesen, L., Lægsgaard, E., Stensgaard, I., Besenbacher, F., Schiøtz, J., Stoltze, P., Norskov, J. K. 1995; 74: 2147
  • Electronic structure, total energies and STM images of clean and oxygen covered Al(111) Phys.Rev.B Jacobsen, J., Hammer, B., Jacobsen, K., W., Nørskov, J., K. 1995; 52: 14954
  • A kinetic model of the methanol synthesis J.Catal. Askgaard, T., S., Stoltze, P., Ovesen, C., Nørskov, J., K. 1995; 156: 229
  • Why gold is the noblest of all the metals Nature Hammer, B., Nørskov, J., K. 1995; 376: 238
  • Quantized conductance in atom-sized point contacts between two metals Phys. Rev. B Brandbyge, M., Schiøtz, J., Sørensen, M., R., Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1995; 52: 8499
  • Island shape-induced transition from 2D to 3D growth for Pt/Pt(111) Phys. Rev. Lett. Jacobsen, J., Jacobsen, K., W., Stoltze, P., Nørskov, J., K. 1995; 74: 2295
  • The bond energy model for hydrotreating reactions: theoretical and experimental aspects Bull. Soc. Chim. Belg. Topsøe, H., Clausen, B., S., Topsøe, N.-Y., Nørskov, J., K., Ovesen, C., Jacobsen, C., J.H. 1995; 104: 283
  • Effect of strain on surface diffusion and nucleation Phys.Rev.B Brune, H., Bromann, K., Röder, H., Kern, K., Jacobsen, J., Stoltze, P., Norskov, J. K. 1995; 52: R14
  • Direct pathway for sticking/desorption of H2 on Si(100) Phys. Rev. B Kratzer, P., Hammer, B., Nørskov, J., K. 1995; 51: 13432
  • DETERMINATION OF METAL-PARTICLE SIZES FROM EXAFS CATALYSIS TODAY Clausen, B. S., Topsoe, H., Hansen, L. B., Stoltze, P., Norskov, J. K. 1994; 21 (1): 49-55
  • CONSTRUCTION OF TRANSFERABLE SPHERICALLY AVERAGED ELECTRON POTENTIALS JOURNAL OF PHYSICS-CONDENSED MATTER Stokbro, K., Chetty, N., Jacobsen, K. W., Norskov, J. K. 1994; 6 (28): 5415-5421
  • SURFACE ALLOYING IN METAL-ON-METAL EPITAXIAL-GROWTH JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A ENGDAHL, C., Stoltze, P., Jacobsen, K. W., Norskov, J. K., Skriver, H. L., Alden, M. 1994; 12 (4): 1787-1789
  • QUANTIZED CONDUCTANCE IN AN ATOM-SIZED POINT-CONTACT PHYSICAL REVIEW LETTERS Olesen, L., Laegsgaard, E., Stensgaard, I., Besenbacher, F., Schiotz, J., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1994; 72 (14): 2251-2254
  • From quantum physics to heterogeneous catalysis Topics in Catalysis Norskov, J. 1994; 1 (3-4): 385-403
  • Melting of a copper cluster: Critical droplet theory Europhys. Lett. Nielsen, O., H., Sethna, J., P., Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1994; 26: 51
  • The coupling between adsorption dynamics and the surface structure: H2 on Si(100) Chem. Phys. Lett. Kratzer, P., Hammer, B., Nørskov, J., K. 1994; 229: 645
  • Multidimensional potential energy surface for H2 dissociation over Cu(111) Phys. Rev. Lett. Hammer, B., Scheffler, M., Jacobsen, K., W., Nørskov, J., K. 1994; 73: 1400
  • From quantum physics to heterogeneous catalysis Top. Cat Nørskov, J., K. 1994; 1: 385
  • Construction of transferable spherically averaged electron potentials J. Phys. Condensed Matter Stokbro, K., Chetty, N., Jacobsen, K., W., Nørskov, J., K. 1994; 6: 5415
  • An effective medium tight-binding model for Si Phys. Rev. B Stokbro, K., Chetty, N., Jacobsen, K., W., Nørskov, J., K. 1994; 50: 10727
  • Wetting/nonwetting phenomena during catalysis: evidence from in situ on-line EXAFS studies of Cu-based Catalysts Topics in Catalysis Clausen, B., S., Schiøtz, J., Gråbæk, L., Ovesen, C., Jacobsen, K., W., Nørskov, J., K. 1994; 1: 367
  • The mobility of Pt atoms and Pt clusters on Pt(111) Surf. Sci. Liu, S., Zhang, Z., Nørskov, J., K., Metiu, H. 1994; 321: 161
  • The energetics and dynamics of H2 dissociation on Al(110) Surf. Sci. Gundersen, K., Jacobsen, K., W., Nørskov, J., K., Hammer, B. 1994; 304: 131
  • Surface alloying in metal-on-metal epitaxial growth Journal. Vac. Sci. Tech. A Engdahl, C., Stoltze, P., Jacobsen, K., W., Nørskov, J., K., Skriver, H., L., Aldén, M. 1994; 12: 1787
  • Methanol Synthesis on Cu(100) from a binary mixture of CO2 and H2 Catal. Lett. Rasmussen, P., B., Holmblad, P., M., Askgaard, T., Ovesen, C., V., Stoltze, P., Nørskov, J., K. 1994; 26: 373
  • On the determination of metal particle sizes from EXAFS Catal. Today Clausen, B., S., Topsøe, H., Hansen, L., B., Stoltze, P., Nørskov, J., K. 1994; 21: 49
  • Quantized Conductance in an atom-sized point contact Phys. Rev. Lett. Olesen, L., Lægsgaard, E., Stensgaard, I., Besenbacher, F., Schiøtz, J., Stoltze, P., Norskov, J. K. 1994; 72: 2251
  • THEORY OF ADSORPTION AND ADSORBATE-INDUCED RECONSTRUCTION SURFACE SCIENCE Norskov, J. K. 1994; 299 (1-3): 690-705
  • MODELING THE POTASSIUM PROMOTION OF CO BONDING TO NI(100) CHEMICAL PHYSICS LETTERS Christensen, O. B., Norskov, J. K. 1993; 214 (5): 443-446
  • IMPROVED METHOD FOR DETERMINATION OF METAL-PARTICLE SIZES FROM EXAFS ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Clausen, B. S., Topsoe, H., Stoltze, P., Norskov, J. K. 1993; 206: 64-PETR
  • EXPERIMENTAL AND THEORETICAL-STUDIES OF PERIODIC TRENDS AND PROMOTIONAL BEHAVIORS OF HYDROTREATING CATALYSTS ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Topsoe, H., Clausen, B. S., Topsoe, N. Y., Hyldtoft, J., Norskov, J. K. 1993; 206: 8-PETR
  • ROLE OF NONLOCAL EXCHANGE-CORRELATION IN ACTIVATED ADSORPTION PHYSICAL REVIEW LETTERS Hammer, B., Jacobsen, K. W., Norskov, J. K. 1993; 70 (25): 3971-3974
  • CHEMISORPTION AND VIBRATION OF HYDROGEN ON CU(111) SURFACE SCIENCE Gundersen, K., Hammer, B., Jacobsen, K. W., Norskov, J. K., Lin, J. S., Milman, V. 1993; 285 (1-2): 27-30
  • MANY-ATOM INTERACTIONS IN METALS SURFACE SCIENCE Norskov, J. K., Jacobsen, K. W., Stoltze, P., Hansen, L. B. 1993; 283 (1-3): 277-282
  • THE EFFECT OF ANHARMONICITY ON THE EXAFS COORDINATION-NUMBER IN SMALL METALLIC PARTICLES JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS Clausen, B. S., Topsoe, H., Hansen, L. B., Stoltze, P., Norskov, J. K. 1993; 32: 95-97
  • Oxygen chemisorption on transition metal surfaces Progress in Surface Science Besenbacher, F., Nørskov, J., K. 1993; 44: 5
  • Role of non-local exchange-correlation in activated adsorption Phys. Rev. Lett. Hammer, B., Jacobsen, K., W., Nørskov, J., K. 1993; 70: 3971
  • Activation free energy and entropy for the normal and exchange selfdiffusion on Cu(100) Surf. Sci. Hansen, L., Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1993; 289: 68
  • Accomodation and diffusion of Cu deposited on flat and stepped Cu(111) surfaces Phys. Rev. B Stoltze, P., Nørskov, J., K. 1993; 48: 5607
  • Modeling the potassium promotion of CO bonding to Ni(100) Chem. Phys. Lett. Christensen, O., B., Nørskov, J., K. 1993; 214: 443
  • Experimental and Theoretical Studies of periodic trends and promotional behaviors of hydrotreating catalysts Preprints of the American Chemical Society, Div. of Petroleum Chemistry Topsøe, H., Clausen, B., S., Topsøe, N.-Y., Hyldtoft, J., Nørskov, J., K. 1993; 28: 638
  • Initial growth of Au on Ni(110): surface alloying of non-miscible metals Phys. Rev. Lett. Nielsen, L., Pleth, Besenbacher, F., Stensgaard, I., Lægsgaard, E., Engdahl, C., Stoltze, P., Norskov, J. K. 1993; 71: 754
  • Chemisorption and vibration of hydrogen on Cu(111) Surf. Sci. Gundersen, K., Hammer, B., Jacobsen, K., W., Nørskov, J., K., Lin, J., S., Milman, V. 1993; 285: 27
  • Theory of adsorption and adsorbate-induced reconstruction Surf. Sci. Nørskov, J., K. 1993; 299/300
  • The effect of anharmonicity on the EXAFS coordination number in small metallic particles Jap. J. Appl. Phys. Clausen, B., S., Topsøe, H., Hansen, L., B., Stoltze, P., Nørskov, J., K. 1993; 32: 95
  • Polarization and charge transfer during the dissociation of H2 on Al(110) Surf. Sci. Hammer, B., Jacobsen, K., W., Nørskov, J., K. 1993; 298: L68
  • Particle size determination in supported metal catalysts by EXAFS J. Catal. Clausen, B., S., Gråbæk, L., Topsøe, H., Hansen, L., B., Stoltze, P., Nørskov, J., K. 1993; 141: 368
  • Many-atom interactions in solids Surf. Sci. Nørskov, J., K., Jacobsen, K., W., Stoltze, P., Hansen, L., B. 1993; 283: 227
  • Improved method for determination of metal particle sizes from EXAFS Preprints of the American Chemical Society, Div. of Petroleum Chemistry Clausen, B., S., Topsøe, H., Hansen, L., B., Stoltze, P., Nørskov, J., K. 1993; 28: 803
  • Ab initio effective-medium theory for Al, in Interatomic Potential and Structural Stability Springer Series in Solid-State Sciences Stokbro, K., Chetty, N., Jacobsen, K., W., Nørskov, J., K. 1993; 114: 15
  • AB-INITIO EFFECTIVE-MEDIUM THEORY FOR AL INTERATOMIC POTENTIAL AND STRUCTURAL STABILITY Stokbro, K., Chetty, N., Jacobsen, K. W., Norskov, J. K. 1993; 114: 15-22
  • DISSOCIATION PATH FOR H2 ON AL(110) PHYSICAL REVIEW LETTERS Hammer, B., Jacobsen, K. W., Norskov, J. K. 1992; 69 (13): 1971-1974
  • CHEMISORPTION OF H, O, AND S ON NI(110) - GENERAL TRENDS SURFACE SCIENCE Besenbacher, F., Stensgaard, I., Ruan, L., Norskov, J. K., Jacobsen, K. W. 1992; 272 (1-3): 334-341
  • A KINETIC-MODEL OF THE WATER GAS SHIFT REACTION JOURNAL OF CATALYSIS Ovesen, C. V., Stoltze, P., Norskov, J. K., Campbell, C. T. 1992; 134 (2): 445-468
  • Multidimensional effects in dissociative chemisorption: H2 on Cu and Ni surfaces Phys. Rev. B Engdahl, C., Lundqvist, B., I., Nielsen, U., Nørskov, J., K. 1992; 45: 11362
  • An ab initio potential for solids Phys. Rev. B Chetty, N., Stokbro, K., Jacobsen, K., W., Nørskov, J., K. 1992; 46: 3798
  • A Kinetic model of the water gas shift reaction J. Catal. Ovesen, C., Stoltze, P., Nørskov, J., K., Campbell, C., T. 1992; 134: 445
  • The dissociation path for H2 on Al(110) Phys. Rev. Lett. Hammer, B., Jacobsen, K., W., Nørskov, J., K. 1992; 69: 1971
  • Ordering in Cu-Au alloys: the role of interatomic interactions J. Phys.: Condens. Matter Chakraborty, B., Xi, Z., G., Jacobsen, K., W., Nørskov, J., K. 1992; 4: 7191
  • Chemisorption of H, O, and S on Ni(110): general trends Surf. Sci. Besenbacher, F., Stensgaard, I., Ruan, L., Nørskov, J., K., Jacobsen, K., W. 1992; 272: 334
  • Understanding the trends in the hydrodesulfurization activity of the transition metal sulfides Catal. Lett. Nørskov, J., K., Clausen, B., S., Topsøe, H. 1992; 13: 1
  • ANHARMONICITY AND DISORDER ON THE CU(110) SURFACE PHYSICAL REVIEW B Ditlevsen, P. D., Stoltze, P., Norskov, J. K. 1991; 44 (23): 13002-13009
  • SELF-DIFFUSION ON COPPER SURFACES PHYSICAL REVIEW B Hansen, L., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1991; 44 (12): 6523-6526
  • VIBRATIONAL PROPERTIES OF ALUMINUM, NICKEL AND COPPER SURFACES SURFACE SCIENCE Ditlevsen, P. D., Norskov, J. K. 1991; 254 (1-3): 261-274
  • CU CLUSTER SHELL STRUCTURE AT ELEVATED-TEMPERATURES PHYSICAL REVIEW LETTERS Christensen, O. B., Jacobsen, K. W., Norskov, J. K., Manninen, M. 1991; 66 (17): 2219-2222
  • MANY-ATOM INTERACTIONS IN SOLIDS PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Heine, V., Robertson, I. J., Payne, M. C. 1991; 334 (1635): 393-405
  • ELECTRONIC FACTORS IN CATALYSIS PROGRESS IN SURFACE SCIENCE Norskov, J. K. 1991; 38 (2): 103-144
  • The reactivity of metal surfaces Cat. Lett. Nørskov, J., K., Stoltze, P., Nielsen, U. 1991; 9: 173
  • Anharmonicity and disorder on the Cu(110) surface Phys. Rev. B Ditlevsen, P., D., Stoltze, P., Nørskov, J., K. 1991; 44: 13002
  • Self-diffusion on copper surfaces Phys. Rev. B Hansen, L., Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1991; 44: 6523
  • Optimized and transferable densities from first-principles local density calculations J. Phys. C Chetty, N., Jacobsen, K., W., Nørskov, J., K. 1991; 3: 5437
  • Cu cluster shell structure at elevated temperatures Phys. Rev. Lett. Christensen, O., B., Jacobsen, K., W., Nørskov, J., K., Manninen, M. 1991; 66: 2219
  • Surface diffusion of Al(110) Springer Series in Surface Science Stoltze, P., Nørskov, J., K. 1991; 24: 19
  • THE REACTIVITY OF METAL-SURFACES CATALYSIS LETTERS Norskov, J. K., Stoltze, P., Nielsen, U. 1991; 9 (3-4): 173-182
  • Vibrational properties of aluminum, nickel, and copper surfaces Surf. Sci. Ditlevsen, P., D., Nørskov, J., K. 1991; 254: 261
  • Electronic factors in catalysis Progress in Surface Science Nørskov, J., K. 1991; 38: 103
  • The reactivity of metal surfaces Catalysis Letters Norskov, J. K., Stoltze, P., Nielsen, u. 1991; 9 (3-4): 173-182
  • THE SURFACE PHONONS OF CU(111) JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA Ditlevsen, P. D., Norskov, J. K. 1990; 54: 237-244
  • OXYGEN-CHEMISORPTION ON CU(110) - A MODEL FOR THE C(6X2) STRUCTURE PHYSICAL REVIEW LETTERS Feidenhansl, R., Grey, F., Nielsen, M., Besenbacher, F., Jensen, F., Laegsgaard, E., Stensgaard, I., Jacobsen, K. W., Norskov, J. K., Johnson, R. L. 1990; 65 (16): 2027-2030
  • THEORY OF THE OXYGEN-INDUCED RESTRUCTURING OF CU(110) AND CU(100) SURFACES PHYSICAL REVIEW LETTERS Jacobsen, K. W., Norskov, J. K. 1990; 65 (14): 1788-1791
  • INTERACTION OF HYDROGEN ISOTOPES WITH METALS - DEUTERIUM TRAPPED AT LATTICE-DEFECTS IN PALLADIUM JOURNAL OF FUSION ENERGY Besenbacher, F., Nielsen, B. B., Norskov, J. K., Myers, S. M., Nordlander, P. 1990; 9 (3): 257-261
  • IS THERE A CONTRACTION OF THE INTERATOMIC DISTANCE IN SMALL METAL PARTICLES PHYSICAL REVIEW LETTERS Hansen, L. B., Stoltze, P., Norskov, J. K., Clausen, B. S., Niemann, W. 1990; 64 (26): 3155-3158
  • EFFECTIVE-MEDIUM CALCULATIONS FOR HYDROGEN IN NI, PD, AND PT PHYSICAL REVIEW B Christensen, O. B., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1990; 41 (18): 12413-12423
  • ELECTROSTATIC INTERACTIONS BETWEEN COADSORBED XE AND CO SURFACE SCIENCE HOFFMANN, F. M., Lang, N. D., Norskov, J. K. 1990; 226 (1-2): L48-L50
  • Effective-medium calculations for hydrogen in Ni, Pd, and Pt Phys. Rev. B Christensen, O., B., Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1990; 41: 12413
  • Oxygen chemisorption on Cu(110): A model for the c(6x2) structure Phys. Rev. Lett. Feidenhans'l, R., Grey, F., Nielsen, M., Besenbacher, F., Jensen, F., Lægsgaard, E., Norskov, J. K. 1990; 65: 2027
  • Theory of the oxygen-induced restructuring of Cu(110) and Cu(100) surfaces Phys. Rev. Lett. Jacobsen, K., W., Nørskov, J., K. 1990; 65: 1788
  • Interaction of hydrogen isotopes with metals: deuterium trapped at lattice defects in palladium J. Fusion Energy Besenbacher, F., Nielsen, B., Bech, Nørskov, J., K., Myers, S., M., Nordlander, P. 1990; 9: 257
  • Energies controling nucleation and growth processes: the case of Ag/W(110) Phys. Rev. Lett. Jones, G., W., Marcano, J., Nørskov, J., K., Venables, J., A. 1990; 65: 3317
  • Electrostatic interactions between co-adsorbed Xe and CO Surf. Sci. Hoffmann, F., M., Lang, N., D., Nørskov, J., K. 1990; 226: L48
  • The surface phonons of Cu(111) J. Elect. Spectroscopy Ditlevsen, P., Nørskov, J., K. 1990; 54/55: 237
  • The dissociative adsorption of hydrogen: Two-, three-, and four-dimensional quantum simulations J. Chem. Phys. Nielsen, U., Halstead, D., Holloway, S., Nørskov, J., K. 1990; 93: 2879
  • Is there a contraction of the interatomic distance in small metal particles Phys. Rev. Lett. Hansen, L., B., Stoltze, P., Nørskov, J., K., Clausen, B., S., Niemann, W. 1990; 64: 3155
  • Chemisorption on metal surfaces Rep. Prog. Phys. Nørskov, J., K. 1990; 53: 1253
  • THE ONSET OF DISORDER IN AL(110) SURFACES BELOW THE MELTING-POINT SURFACE SCIENCE Stoltze, P., Norskov, J. K., Landman, U. 1989; 220 (2-3): L693-L700
  • H-H INTERACTIONS IN PD PHYSICAL REVIEW B Christensen, O. B., Ditlevsen, P. D., Jacobsen, K. W., Stoltze, P., Nielsen, O. H., Norskov, J. K. 1989; 40 (3): 1993-1996
  • MULTIPLE DEUTERIUM OCCUPANCY OF VACANCIES IN PD AND RELATED METALS PHYSICAL REVIEW B Nordlander, P., Norskov, J. K., Besenbacher, F., Myers, S. M. 1989; 40 (3): 1990-1992
  • The onset of disorder in Al(110) surfaces below the melting point Surf. Sci. Stoltze, P., Nørskov, J., K., Landman, U. 1989; 220: L693
  • Effective medium potentials for molecule-surface interactions: H2 on Cu and Ni surfaces J. Chem. Phys. Nørskov, J., K. 1989; 90: 7461
  • H-H interactions in Pd, Phys. Rev. B Christensen, O., B., Ditlevsen, P., Jacobsen, K., W., Nielsen, O., H., Nørskov, J., K. 1989; 40: 1993
  • Multiple deuterium occupancy of vacancies in Pd and related metals Phys. Rev. B Nordlander, P., Nørskov, J., K., Besenbacher, F., Myers, S., M. 1989; 40: 1990
  • DISORDERING AND MELTING OF ALUMINUM SURFACES PHYSICAL REVIEW LETTERS Stoltze, P., Norskov, J. K., Landman, U. 1988; 61 (4): 440-443
  • THEORY OF ALKALI-METAL INDUCED RECONSTRUCTION OF FCC (110) SURFACES PHYSICAL REVIEW LETTERS Jacobsen, K. W., Norskov, J. K. 1988; 60 (24): 2496-2498
  • AN INTERPRETATION OF THE HIGH-PRESSURE KINETICS OF AMMONIA-SYNTHESIS BASED ON A MICROSCOPIC MODEL JOURNAL OF CATALYSIS Stoltze, P., Norskov, J. K. 1988; 110 (1): 1-10
  • The Hydrogen-Metal interaction Europhysics News Nørskov, J., K. 1988; 19: 65
  • Theory of Alkali-induced Reconstruction of fcc(110) Surfaces Phys. Rev. Lett. Jacobsen, K., W., Nørskov, J., K. 1988; 60: 2496
  • Disordering and Melting of Aluminum Surfaces Phys. Rev. Lett. Stoltze, P., Nørskov, J., K., Landman, U. 1988; 61: 440
  • Comment on the application of surface kinetic data to the industrial synthesis of ammonia by M. Bowker, I. Parker, and K.C. Waugh Surf. Sci. Stoltze, P., Nørskov, J., K. 1988; 197: L230
  • An Interpretation of the High-Pressure Kinetics of Ammonia Synthesis Based on a Microscopic Model J. Catal. Stoltze, P., Nørskov, J., K. 1988; 110: 110
  • THEORETICAL ASPECTS OF SURFACE-REACTIONS SURFACE SCIENCE Norskov, J. K., Stoltze, P. 1987; 189: 91-105
  • MONTE-CARLO CALCULATION OF THE THERMAL-EXPANSION COEFFICIENT OF AL PHYSICAL REVIEW B Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1987; 36 (9): 5035-5036
  • A DESCRIPTION OF THE HIGH-PRESSURE AMMONIA-SYNTHESIS REACTION BASED ON SURFACE SCIENCE JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A Stoltze, P., Norskov, J. K. 1987; 5 (4): 581-585
  • INTERATOMIC INTERACTIONS IN THE EFFECTIVE-MEDIUM THEORY PHYSICAL REVIEW B Jacobsen, K. W., Norskov, J. K., Puska, M. J. 1987; 35 (14): 7423-7442
  • ELECTROSTATIC INTERACTIONS AND THEIR ROLE IN COADSORPTION PHENOMENA JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I Holloway, S., Norskov, J. K., Lang, N. D. 1987; 83: 1935-1943
  • Dynamics of molecule-surface reactions Surf. Sci. Karikorpi, M., Holloway, S., Henriksen, N., Nørskov, J., K. 1987; 179: 241
  • A Description of the High-pressure Ammonia Synthesis Reaction based on Surface Science J. Vac. Sci. Tech. Stoltze, P., Nørskov, J., K. 1987; A5: 581
  • Theoretical aspects of surface reactions Surf. Sci. Nørskov, J., K., Stoltze, P. 1987; 189/190: 91
  • Reconstruction of fcc(110) surfaces, in The Structure of Surfaces II, ed M. van Hove and F. van der Veen Springer Series in Surface Science Jacobsen, K., W., Nørskov, J., K. 1987; 11: 118
  • Theory of adsorbate induced relaxation of metal surfaces; hydrogen on Cu(110) Phys. Rev. Lett. Jacobsen, K., W., Nørskov, J., K. 1987; 59: 2764
  • Monte Carlo Calculation of the Thermal Expansion Coefficient of Al Phys. Rev. B Stoltze, P., Jacobsen, K., W., Nørskov, J., K. 1987; 36: 5035
  • Interatomic interactions in the effective medium theory Phys. Rev. B Jacobsen, K., W., Nørskov, J., K., Puska, M., J. 1987; 35: 7423
  • Theory of hydrogen interaction with metals J. Less Common Metals Nørskov, J., K., Besenbacher, F. 1987; 130: 475
  • Electrostatic interactions and their role in coadsorption phenomena J. Chem. Soc., Faraday Trans. Holloway, S., Nørskov, J., K., Lang, N. 1987; 83: 1935
  • CALCULATED DIABATIC ATOM-SURFACE POTENTIAL-ENERGY CURVES PHYSICA SCRIPTA Lang, N. D., Norskov, J. K., Lundqvist, B. I. 1986; 34 (1): 77-83
  • QUANTUM MOTION OF CHEMISORBED HYDROGEN JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA FROYEN, S., Holloway, S., Norskov, J. K., Chakraborty, B. 1986; 38 (1-4): 313-315
  • A THEORETICAL-STUDY OF CARBON CHEMISORPTION ON NICKEL SURFACES SURFACE SCIENCE Jacobsen, K. W., Norskov, J. K. 1986; 166 (2-3): 539-553
  • THEORETICAL-EXAMINATION OF THE TRAPPING OF ION-IMPLANTED HYDROGEN IN METALS PHYSICAL REVIEW B Myers, S. M., Nordlander, P., Besenbacher, F., Norskov, J. K. 1986; 33 (2): 854-863
  • A theoretical study of carbon chemisorption on nickel surfaces Surf. Sci. Jacobsen, K., W., Nørskov, J., K. 1986; 166: 539
  • Trends in hydrogen heats of solution in the transition metals J. Phys. F Nordlander, P., Nørskov, J., K., Besenbacher, F. 1986; 16: 1161
  • Quantum motion of chemisorbed hydrogen J. Elect. Spect. Frøyen, S., Holloway, S., Nørskov, J., K., Chakraborty, B. 1986; 38: 313
  • Calculated diabatic atom-surface potential-energy curves Phys. Scr. Lang, N., D., Nørskov, J., K., Lundqvist, B., I. 1986; 34
  • A theoretical examination of the trapping of ion-implanted hydrogen in metals Phys. Rev. B Myers, S., M., Nordlander, P., Besenbacher, F., Nørskov, J., K. 1986; 33: 854
  • EXCITATION OF HYDROGEN MOTION INSIDE A NICKEL VACANCY PHYSICAL REVIEW LETTERS Besenbacher, F., Norskov, J. K., Puska, M. J., Holloway, S. 1985; 55 (8): 852-855
  • Interaction of hydrogen with defects in metals Nucl. Instr. Methods, B Besenbacher, F., Myers, S., M., Nørskov, J., K. 1985; 7/8: 55
  • Bridging the pressure gap between ultra high-vacuum surface physics and high-pressure catalysis Phys. Rev. Lett. Stoltze, P., Nørskov, J., K. 1985; 55: 2502
  • Electrostatic adsorbate-adsorbate interactions: The poisoning and promotion of the molecular adsorption reaction Surf. Sci. Lang, N., D., Holloway, S., Nørskov, J., K. 1985; 150: 24
  • Adsorbate-surface and adsorbate-adsorbate interactions and their role in surface reactions J. Vac. Sci. Tech. A Nørskov, J., K., Holloway, S., Lang, N., D. 1985; 3: 1668
  • Oxygen chemisorption and incorporation on transition metal surfaces Surf. Sci. Chakraborty, B., Holloway, S., Nørskov, J., K. 1985; 152/153: 660
  • Immobilization mechanisms for ion-implanted deuterium in aluminum J. Appl. Phys. Myers, S., M., Besenbacher, F., Nørskov, J., K. 1985; 58: 1841
  • Excitation of hydrogen motion inside a nickel vacancy Phys. Rev. Lett. Besenbacher, F., Nørskov, J., K., Puska, M., J., Holloway, S. 1985; 55: 852
  • ELECTROSTATIC ADSORBATE ADSORBATE INTERACTIONS - THE POISONING AND PROMOTION OF THE MOLECULAR ADSORPTION REACTION SURFACE SCIENCE Lang, N. D., Holloway, S., Norskov, J. K. 1985; 150 (1): 24-38
  • ADSORBATE SURFACE AND ADSORBATE ADSORBATE INTERACTIONS AND THEIR ROLE IN SURFACE-REACTIONS JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A Norskov, J. K., Holloway, S., Lang, N. D. 1985; 3 (3): 1668-1672
  • IMMOBILIZATION MECHANISMS FOR ION-IMPLANTED DEUTERIUM IN ALUMINUM JOURNAL OF APPLIED PHYSICS Myers, S. M., Besenbacher, F., Norskov, J. K. 1985; 58 (5): 1841-1850
  • OXYGEN-CHEMISORPTION AND INCORPORATION ON TRANSITION-METAL SURFACES SURFACE SCIENCE Chakraborty, B., Holloway, S., Norskov, J. K. 1985; 152 (APR): 660-683
  • INTERACTION OF HYDROGEN WITH DEFECTS IN METALS NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS Besenbacher, F., Myers, S. M., Norskov, J. K. 1985; 7-8 (MAR): 55-66
  • ELECTROSTATIC ADSORBATE-ADSORBATE INTERACTIONS - THE POISONING AND PROMOTION OF THE MOLECULAR ADSORPTION REACTION ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Lang, N. D., Holloway, S., Norskov, J. K., Topsoe, H. 1985; 190 (SEP): 228-COL
  • INTERACTION OF DEUTERIUM WITH LATTICE-DEFECTS IN NICKEL NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS Besenbacher, F., Bogh, H., Pisarev, A. A., Puska, M. J., Holloway, S., Norskov, J. K. 1984; 4 (3): 374-387
  • Theory of chemisorption and heterogeneous catalysis Physica B Nørskov, J., K. 1984; 127: 193
  • Vibrational excitation, harpooning, and sticking in molecule-surface collisions J. Chem. Phys. Gadzuk, J., W., Nørskov, J., K. 1984; 81: 2828
  • Microscopic model for the poisoning and promotion of adsorption rates by electronegative and electropositive atoms Surf. Sci. Nørskov, J., K., Holloway, S., Lang, N., D. 1984; 137: 65
  • Interaction of deuterium with lattice defects in nickel Nucl. Instr. Methods Besenbacher, F., Bogh, H., Pisarev, A., A., Puska, M., J., Holloway, S., Nørskov, J., K. 1984; 34: 374
  • On the repulsive interaction of the Helium atom with a metal surface Phys. Rev. B Manninen, M., Nørskov, J., K., Puska, M., J., Umrigar, C. 1984; 29: 2314
  • Hydrogen adsorption on metal surfaces Surf. Sci. Nordlander, P., Holloway, S., Nørskov, J., K. 1984; 136: 59
  • Changes in vibrational frequencies of adsorbed molecules due to an applied electric field J. Electroanal. Chem. Holloway, S., Nørskov, J., K. 1984; 161: 193
  • VIBRATIONAL-EXCITATION, HARPOONING, AND STICKING IN MOLECULE SURFACE COLLISIONS JOURNAL OF CHEMICAL PHYSICS Gadzuk, J. W., Norskov, J. K. 1984; 81 (6): 2828-2838
  • THEORY OF CHEMISORPTION AND HETEROGENEOUS CATALYSIS PHYSICA B & C Norskov, J. K. 1984; 127 (1-3): 193-202
  • HYDROGEN ADSORPTION ON METAL-SURFACES SURFACE SCIENCE Nordlander, P., Holloway, S., Norskov, J. K. 1984; 136 (1): 59-81
  • MICROSCOPIC MODEL FOR THE POISONING AND PROMOTION OF ADSORPTION RATES BY ELECTRONEGATIVE AND ELECTROPOSITIVE ATOMS SURFACE SCIENCE Norskov, J. K., Holloway, S., Lang, N. D. 1984; 137 (1): 65-78
  • QUANTUM MOTION OF CHEMISORBED HYDROGEN ON NI SURFACES PHYSICAL REVIEW LETTERS Puska, M. J., Nieminen, R. M., Manninen, M., Chakraborty, B., Holloway, S., Norskov, J. K. 1983; 51 (12): 1081-1084
  • The theory of ionization probability in sputtering Phys. Scripta Lang, N., D., Nørskov, J., K. 1983; T6: 4612
  • Quantum motion of chemisorbed hydrogen on Ni surfaces Phys. Rev. Lett. Puska, M., J., Nieminen, R., M., Manninen, M., Chakraborty, B., Holloway, S., Nørskov, J., K. 1983; 51: 1081
  • Interaction of Helium with a metal surface Phys. Rev. Lang, N., D., Nørskov, J., K. 1983; B27: 4612
  • THE THEORY OF IONIZATION PROBABILITY IN SPUTTERING PHYSICA SCRIPTA Lang, N. D., Norskov, J. K. 1983; T6: 15-18
  • INTERACTION OF HELIUM WITH A METAL-SURFACE PHYSICAL REVIEW B Lang, N. D., Norskov, J. K. 1983; 27 (8): 4612-4616
  • RARE-GAS-METAL PAIR POTENTIAL - HE-VACANCY INTERACTION JOURNAL OF PHYSICS F-METAL PHYSICS Manninen, M., Norskov, J. K., UMRIGAR, C. 1982; 12 (2): L7-L11
  • Interaction of hydrogen with defects in metals Phys. Rev. Lett. Nørskov, J., K., Besenbacher, F., Bøttiger, J., Nielsen, B., B., Pisarev, A., A. 1982; 49: 1420
  • Covalent effects in the effective medium theory of chemical binding Phys. Rev. B Nørskov, J., K. 1982; 26: 2875
  • Calculation of the Helium diffraction from the reconstructed Au(110) surface Surf. Sci. Manninen, M., Nørskov, J., K., Umrigar, C. 1982; 19: L393
  • Calculated binding properties of hydrogen on nickel surfaces Phys. Rev. Lett. Nørskov, J., K. 1982; 48: 1620
  • Rare-gas metal pair potential: He-vacancy interaction J. Phys. F: Met. Phys. Manninen, M., Nørskov, J., K., Umrigar, C. 1982; 12: L7
  • CALCULATION OF THE HELIUM DIFFRACTION FROM THE RECONSTRUCTED AU(110) SURFACE SURFACE SCIENCE Manninen, M., Norskov, J. K., UMRIGAR, C. 1982; 119 (2-3): L393-L400
  • INTERACTION OF HYDROGEN WITH DEFECTS IN METALS - INTERPLAY BETWEEN THEORY AND EXPERIMENT PHYSICAL REVIEW LETTERS Norskov, J. K., Besenbacher, F., Bottiger, J., Nielsen, B. B., Pisarev, A. A. 1982; 49 (19): 1420-1423
  • CALCULATED BINDING-PROPERTIES OF HYDROGEN ON NICKEL SURFACES PHYSICAL REVIEW LETTERS Norskov, J. K. 1982; 48 (23): 1620-1624
  • COVALENT EFFECTS IN THE EFFECTIVE-MEDIUM THEORY OF CHEMICAL-BINDING - HYDROGEN HEATS OF SOLUTION IN THE 3D-METALS PHYSICAL REVIEW B Norskov, J. K. 1982; 26 (6): 2875-2885
  • DYNAMICAL ASPECTS OF ELECTRONIC-STRUCTURE DURING ADSORPTION JOURNAL OF VACUUM SCIENCE & TECHNOLOGY Norskov, J. K. 1981; 18 (2): 420-426
  • Dynamical aspects of electronic structure during adsorption J. Vac. Sci. Tech. Nørskov, J., K. 1981; 18: 420
  • Adsorption and dissociation of H2 on Mg surfaces Phys. Rev. Lett. Nørskov, J., K., Houmøller, A., Johansson, P., K., Lundqvist, B., I. 1981; 46: 257
  • EFFECTIVE-MEDIUM THEORY OF CHEMICAL-BINDING - APPLICATION TO CHEMISORPTION BULLETIN OF THE AMERICAN PHYSICAL SOCIETY Norskov, J. K., Lang, N. D. 1980; 25 (3): 192-192
  • Dependence of the He scattering potential at surface on the surface electron density profile Phys. Rev. Lett. Esbjerg, N., Nørskov, J., K. 1980; 45: 807
  • Effective medium theory of chemical binding: application to chemisorption Phys. Rev. B Nørskov, J., K., Lang, N., D. 1980; 21: 2131
  • Variation of adatom valence level positions with distance to a metal surface Phys. Scripta Gunnarsson, O., Hjelmberg, H., Nørskov, J., K. 1980; 22: 165
  • EFFECTIVE-MEDIUM THEORY OF CHEMICAL-BINDING - APPLICATION TO CHEMISORPTION PHYSICAL REVIEW B Norskov, J. K., Lang, N. D. 1980; 21 (6): 2131-2136
  • THEORETICAL DESCRIPTION OF MOLECULE-METAL INTERACTION AND SURFACE-REACTIONS SURFACE SCIENCE Lundqvist, B. I., Gunnarsson, O., HJELMBERG, H., Norskov, J. K. 1979; 89 (1-3): 196-225
  • Photon and electron emission as indicators of intermediate states in surface reactions Surf. Sci. Kasemo, B., Törnqvist, E., Nørskov, J., K., Lundqvist, B., I. 1979; 89: 554
  • Electronic structure of single and interacting hydrogen impurities in free-electron-like metals Phys. Rev. B Nørskov, J., K. 1979; 20: 446
  • Calculated energies and geometries for hydrogen impurities in Al and Mg J. Phys. F Larsen, D., S., Nørskov, J., K. 1979; 9: 1975
  • Theoretical description of molecule-metal interaction and surface reactions Surf. Sci. Lundqvist, B., I., Gunnarsson, O., Hjelmberg, H., Nørskov, J., K. 1979; 89: 196
  • Secondary ion emission probability in sputtering Phys. Rev. B Nørskov, J., K., Lundqvist, B., I. 1979; 19: 5561
  • Picture of adsorption and desorption of hydrogen emerging from selfconsistent model calculations Surf. Sci. Lundqvist, B., I., Nørskov, J., K., Hjelmberg, H. 1979; 80: 441
  • Correlation between sticking probability and adsorbate electron structure Surf. Sci. Nørskov, J., K., Lundqvist, B., I. 1979; 89: 251
  • Contraction of diatomic molecules upon chemisorption Sol. St. Comm. Nørskov, J., K., Hjelmberg, H., Lundqvist, B., I. 1979; 28: 889
  • Self-consistent calculation of molecular chemisorption on metals Phys. Scripta Hjelmberg, H., Lundqvist, B., I., Nørskov, J., K. 1979; 20: 192
  • Molecular orbital description of surface chemiluminescense Surf. Sci. Nørskov, J., K., Newns, D., M., Lundqvist, B., I. 1979; 80: 179
  • SELF-CONSISTENT CALCULATION OF MOLECULAR CHEMISORPTION ON METALS PHYSICA SCRIPTA HJELMBERG, H., Lundqvist, B. I., Norskov, J. K. 1979; 20 (2): 192-201
  • CALCULATED ENERGIES AND GEOMETRIES FOR HYDROGEN IMPURITIES IN AL AND MG JOURNAL OF PHYSICS F-METAL PHYSICS Larsen, D. S., Norskov, J. K. 1979; 9 (10): 1975-1982
  • PHOTON AND ELECTRON-EMISSION AS INDICATORS OF INTERMEDIATE STATES IN SURFACE-REACTIONS SURFACE SCIENCE Kasemo, B., TORNQVIST, E., Norskov, J. K., Lundqvist, B. I. 1979; 89 (1-3): 554-565
  • SECONDARY-ION EMISSION PROBABILITY IN SPUTTERING PHYSICAL REVIEW B Norskov, J. K., Lundqvist, B. I. 1979; 19 (11): 5661-5665
  • CONTRACTION OF DIATOMIC-MOLECULES UPON CHEMISORPTION SOLID STATE COMMUNICATIONS Norskov, J. K., HJELMBERG, H., Lundqvist, B. I. 1978; 28 (11): 899-902
  • Impurity interactions and pseudo-molecule formation in metals Sol. St. Comm. Nørskov, J., K. 1978; 25: 995
  • IMPURITY INTERACTIONS AND PSEUDO-MOLECULE FORMATION IN METALS SOLID STATE COMMUNICATIONS Norskov, J. K. 1978; 25 (12): 995-998
  • ELECTRONIC-STRUCTURE OF H AND HE IN METAL VACANCIES SOLID STATE COMMUNICATIONS Norskov, J. K. 1977; 24 (9): 691-693
  • Electronic structure of H and He in Metal vacancies Sol. St. Comm. Nørskov, J., K. 1977; 24: 691

Books and Book Chapters


  • Density functional theory study of self-diffusion on the (111) surfaces of Ni, Pd, Pt, Cu, Ag and Au Springer Series on Solid State Physics Mortensen, J., J., Hammer, B., Nielsen, O., H., Jacobsen, K., W., Nørskov, J., K. edited by Okiji, A. Springer. ; 173: 1996
  • Fundamental Concepts in Heterogeneous Catalysis Nørskov, J., K., Bligaard, T., Abild-Pedersen, F., Studt, F. Wiley. 2014
  • Theory, Fundamentals, and Biocatalysis edited by Wieckowski, A., Nørskov, J., K. Wiley. 2010
  • Chemical Bonding at Surfaces and Interfaces edited by Nilsson, A., Pettersson, L.G., M., Nørskov, J., K. Elsevier. 2008
  • Local equilibrium of metallic surface alloys, Chapter 1 The Chemical Physics of Solid Surfaces: Surface Alloys and Alloy Surfaces Ruban, A., V., Skriver, H., L., Nørskov, J., K. edited by Woodruff, D., P. Elsevier. 2002: 1
  • Dissociation of N2, NO, and CO on transition metal surfaces Transition State Modeling for Catalysis Mavrikakis, M., Hansen, L., B., Mortensen, J., J., Hammer, B., Nørskov, J., K. edited by Truhlar, D., G., Morokuma, K. 1999: 245
  • Sulphur bonding in transition metal sulphides and MoS2 based structures Transition Metal Sulphides Byskov, L., S., Nørskov, J., K., Clausen, B., S., Topsøe, H. edited by Weber, T. Kluwer Academic Press. 1998: 155
  • Theoretical modelling of catalytic reactions Handbook on Heterogeneous Catalysis 3 Nørskov, J., K., Stoltze, P. edited by Knözinger, H., Weitkamp, J., Ertl, G. Wiley-VCH. 1997: 984
  • Theory of adsorption and surface reactions in NATO ASI Series E 331 Hammer, B., Nørskov, J., K. edited by Lambert, R., Pacchioni, G. Kluwer Academic Publishers. 1997; 331
  • Adsorbate-adsorbate interactions on metal surfaces The chemical physics of solid surfaces and heterogeneous catalysis Nørskov, J., K. edited by King, D., A., Woodruff, P. Elsevier. 1993: 1
  • Bonding at Surfaces Holloway, S., Nørskov, J., K. Liverpool, University Press. 1991
  • H-H interactions in Pd, in Characterizing Complex Systems Christensen, O., B., Ditlevsen, P., Jacobsen, K., W., Nielsen, O., H., Nørskov, J., K. edited by Bohr, H. 1990
  • Adsorbate-adsorbate interactions and surface reactivity Physical and Chemical Aspects of Alkali-Metal Adsorption Nørskov, J., K. edited by Bonzel, Bradshaw, Ertl Elsevier. 1989: 1
  • The binding of adsorbates to metal surfaces The Structure of Surfaces Holloway, S., Nørskov, J., K. edited by Hove, M., van, Tong, S., Y. Springer. 1985: 18

Conference Proceedings


  • Hydrogen evolution on nano-particulate transition metal sulfides Bonde, J., Moses, P. G., Jaramillo, T. F., Norskov, J. K., Chorkendorff, I. ROYAL SOC CHEMISTRY. 2008: 219-231

    Abstract

    The hydrogen evolution reaction (HER) on carbon supported MoS2 nanoparticles is investigated and compared to findings with previously published work on Au(111) supported MoS2. An investigation into MoS2 oxidation is presented and used to quantify the surface concentration of MoS2. Other metal sulfides with morphologies similar to MoS2 such as WS2, cobalt-promoted WS2, and cobalt-promoted MoS2 were also investigated in the search for improved HER activity. Experimental findings are compared to density functional theory (DFT) calculated values for the hydrogen binding energies (deltaGH) on each system.

    View details for DOI 10.1039/b803857k

    View details for Web of Science ID 000260437800016

    View details for PubMedID 19213319

  • Trends in the catalytic CO oxidation activity of nanoparticles Falsig, H., Hvolbæk, B., Kristensen, I., S., Jiang, T., Bligaard, T., Christensen, C., H., Norskov, J. K. edited by Int, A. C. 2008: 4835
  • Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces Fernandez, E., M., Moses, P., G., Toftelund, A., Hansen, H., A., Martinez, J., I., Abild-Pedersen, F., Norskov, J. K. 2008: 4683
  • Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Stamenkovic, V., Moon, B., S., Mayrhofer, J., J., Ross, P., N., Markovic, N., M., Rossmeisl, J., Norskov, J. K. edited by Int, C. 2006: 2815
  • CO oxidation on rutile-supported Au nanoparticles Remediakis, I., N., Lopez, N., Nørskov, J., K. 2005: 1824
  • Fractal and dendritic growth of surface aggregates Brune, H., Bromann, K., Kern, K., Jacobsen, J., Stoltze, P., Jacobsen, K., Norskov, J. K. 1996
  • Electronic factors in catalysis Holloway, S., Lundqvist, B., I., Nørskov, J., K. 1984
  • Oxygen chemisorption and incorporation on transition metal surfaces Johansson, P., K., Lundqvist, B., I., Houmøller, A., Nørskov, J., K. edited by Devreese, J. 1980
  • Possible mechanism for the catalytic action of Ni surfaces on the reaction 2CO=C+CO2 Andersson, S., Lundqvist, B., I., Nørskov, J., K. 1977