Academic Appointments


Administrative Appointments


  • Director, Chemical Science Division, SLAC National Accelerator Laboratory (2011 - 2014)
  • Director, SUNCAT Center for Interface Science and Catalysis, SLAC and Stanford University (2010 - Present)

Honors & Awards


  • Rigmor og Carl Holst-­‐Knudsen Award for Scientific Research, Aarhus University (2015)
  • Honorary Professor, Dalian Institute of Chemical Physics, Chinese Academy of Sciences (2015)
  • Irving Langmuir Prize in Chemical Physics, American Physical Society (2015)
  • Member, US National Academy of Engineering (2014)
  • 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 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)
  • Dr. Honoris Causa, Technical University of Eindhoven, The Netherlands (2006)
  • The Innovation Prize, DTU (2005)
  • The Richard A. Glenn Award, ACS (2003)
  • Fellow, American Physical Society (2003)
  • 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)

All Publications


  • CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends CATALYSIS LETTERS Medford, A. J., Shi, C., Hoffmann, M. J., Lausche, A. C., Fitzgibbon, S. R., Bligaard, T., Norskov, J. K. 2015; 145 (3): 794-807
  • Surface chemistry. Probing the transition state region in catalytic CO oxidation on Ru. Science Öström, H., Öberg, H., Xin, H., LaRue, J., Beye, M., Dell'Angela, M., Gladh, J., Ng, M. L., Sellberg, J. A., Kaya, S., Mercurio, G., Nordlund, D., Hantschmann, M., HIEKE, F., Kühn, D., Schlotter, W. F., Dakovski, G. L., Turner, J. J., Minitti, M. P., Mitra, A., Moeller, S. P., Föhlisch, A., Wolf, M., Wurth, W., Persson, M., Nørskov, J. K., Abild-Pedersen, F., Ogasawara, H., Pettersson, L. G., Nilsson, A. 2015; 347 (6225): 978-982

    Abstract

    Femtosecond x-ray laser pulses are used to probe the carbon monoxide (CO) oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and oxygen (O) on the surface, allowing the reactants to collide, and, with a transient close to a picosecond (ps), new electronic states appear in the O K-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond formation between CO and O with a distribution of OC-O bond lengths close to the transition state (TS). After 1 ps, 10% of the CO populate the TS region, which is consistent with predictions based on a quantum oscillator model.

    View details for DOI 10.1126/science.1261747

    View details for PubMedID 25722407

  • Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution NANO RESEARCH Wang, H., Tsai, C., Kong, D., Chan, K., Abild-Pedersen, F., Norskov, J. K., Cui, Y. 2015; 8 (2): 566-575
  • On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study. Chemical communications Yoo, J. S., Khan, T. S., Abild-Pedersen, F., Nørskov, J. K., Studt, F. 2015; 51 (13): 2621-2624

    Abstract

    During A-H (A = C, N, O) bond cleavage on O* or OH* pre-covered (111) surfaces, the oxygen species play the role of modifying the reaction energy by changing the species involved in the initial and final states of the reaction.

    View details for DOI 10.1039/c4cc08658a

    View details for PubMedID 25571859

  • Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Friebel, D., Louie, M. W., Bajdich, M., Sanwald, K. E., Cai, Y., Wise, A. M., Cheng, M., Sokaras, D., Weng, T., Alonso-Mori, R., Davis, R. C., Bargar, J. R., Norskov, J. K., Nilsson, A., Bell, A. T. 2015; 137 (3): 1305-1313

    Abstract

    Highly active catalysts for the oxygen evolution reaction (OER) are required for the development of photoelectrochemical devices that generate hydrogen efficiently from water using solar energy. Here, we identify the origin of a 500-fold OER activity enhancement that can be achieved with mixed (Ni,Fe)oxyhydroxides (Ni(1-x)Fe(x)OOH) over their pure Ni and Fe parent compounds, resulting in one of the most active currently known OER catalysts in alkaline electrolyte. Operando X-ray absorption spectroscopy (XAS) using high energy resolution fluorescence detection (HERFD) reveals that Fe(3+) in Ni(1-x)Fe(x)OOH occupies octahedral sites with unusually short Fe-O bond distances, induced by edge-sharing with surrounding [NiO6] octahedra. Using computational methods, we establish that this structural motif results in near optimal adsorption energies of OER intermediates and low overpotentials at Fe sites. By contrast, Ni sites in Ni(1-x)Fe(x)OOH are not active sites for the oxidation of water.

    View details for DOI 10.1021/ja511559d

    View details for Web of Science ID 000348690100042

    View details for PubMedID 25562406

  • Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping CATALYSIS SCIENCE & TECHNOLOGY Tsai, C., Chan, K., Norskov, J. K., Abild-Pedersen, F. 2015; 5 (1): 246-253

    View details for DOI 10.1039/c4cy01162g

    View details for Web of Science ID 000348358200027

  • Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory JOURNAL OF PHYSICAL CHEMISTRY LETTERS Chen, L. D., Norskov, J. K., Luntz, A. C. 2015; 6 (1): 175-179

    View details for DOI 10.1021/jz502422v

    View details for Web of Science ID 000347513700026

  • Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction JOURNAL OF PHYSICAL CHEMISTRY C Casalongue, H. G., Benck, J. D., Tsai, C., Karlsson, R. K., Kaya, S., Ng, M. L., Pettersson, L. G., Abild-Pedersen, F., Norskov, J. K., Ogasawara, H., Jaramillo, T. F., Nilsson, A. 2014; 118 (50): 29252-29259

    View details for DOI 10.1021/jp505394e

    View details for Web of Science ID 000346759300037

  • Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption JOURNAL OF PHYSICAL CHEMISTRY LETTERS Tsai, C., Chan, K., Norskov, J. K., Abild-Pedersen, F. 2014; 5 (21): 3884-3889

    View details for DOI 10.1021/jz5020532

    View details for Web of Science ID 000344579500041

  • Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow SCIENTIFIC REPORTS Rao, R., Sharma, R., Abild-Pedersen, F., Norskov, J. K., Harutyunyan, A. R. 2014; 4

    Abstract

    In order to accommodate an increasing demand for carbon nanotubes (CNTs) with desirable characteristics one has to understand the origin of helicity of their structures. Here, through in situ microscopy we demonstrate that the nucleation of a carbon nanotube is initiated by the formation of the carbon cap. Nucleation begins with the formation of a graphene embryo that is bound between opposite step-edges on the nickel catalyst surface. The embryo grows larger as the step-edges migrate along the surface, leading to the formation of a curved carbon cap when the steps flow across the edges of adjacent facets. Further motion of the steps away from the catalyst tip with attached rims of the carbon cap generates the wall of the nanotube. Density Functional Theory calculations bring further insight into the process, showing that step flow occurs by surface self diffusion of the nickel atoms via a step-edge attachment-detachment mechanism. Since the cap forms first in the sequence of stages involved in growth, we suggest that it originates the helicity of the nanotube. Therefore, the angular distribution of catalyst facets could be exploited as a new parameter for controlling the curvature of the cap and, presumably, the helicity of the nanotube.

    View details for DOI 10.1038/srep06510

    View details for Web of Science ID 000343083200001

    View details for PubMedID 25308821

  • Exploring the limits: A low-pressure, low-temperature Haber-Bosch process CHEMICAL PHYSICS LETTERS Vojvodic, A., Medford, A. J., Studt, F., Abild-Pedersen, F., Khan, T. S., Bligaard, T., Norskov, J. K. 2014; 598: 108-112
  • Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol NATURE CHEMISTRY Studt, F., Sharafutdinov, I., Abild-Pedersen, F., Elkjaer, C. F., Hummelshoj, J. S., Dahl, S., Chorkendorff, I., Norskov, J. K. 2014; 6 (4): 320-324

    Abstract

    The use of methanol as a fuel and chemical feedstock could become very important in the development of a more sustainable society if methanol could be efficiently obtained from the direct reduction of CO2 using solar-generated hydrogen. If hydrogen production is to be decentralized, small-scale CO2 reduction devices are required that operate at low pressures. Here, we report the discovery of a Ni-Ga catalyst that reduces CO2 to methanol at ambient pressure. The catalyst was identified through a descriptor-based analysis of the process and the use of computational methods to identify Ni-Ga intermetallic compounds as stable candidates with good activity. We synthesized and tested a series of catalysts and found that Ni5Ga3 is particularly active and selective. Comparison with conventional Cu/ZnO/Al2O3 catalysts revealed the same or better methanol synthesis activity, as well as considerably lower production of CO. We suggest that this is a first step towards the development of small-scale low-pressure devices for CO2 reduction to methanol.

    View details for DOI 10.1038/NCHEM.1873

    View details for Web of Science ID 000333396200022

  • Effects of d-band shape on the surface reactivity of transition-metal alloys PHYSICAL REVIEW B Xin, H., Vojvodic, A., Voss, J., Norskov, J. K., Abild-Pedersen, F. 2014; 89 (11)
  • Electronic Structure Effects in Transition Metal Surface Chemistry TOPICS IN CATALYSIS Vojvodic, A., Norskov, J. K., Abild-Pedersen, F. 2014; 57 (1-4): 25-32
  • Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode NATURE COMMUNICATIONS Casalongue, H. S., Kaya, S., Viswanathan, V., Miller, D. J., Friebel, D., Hansen, H. A., Norskov, J. K., Nilsson, A., Ogasawara, H. 2013; 4

    Abstract

    The performance of polymer electrolyte membrane fuel cells is limited by the reduction at the cathode of various oxygenated intermediates in the four-electron pathway of the oxygen reduction reaction. Here we use ambient pressure X-ray photoelectron spectroscopy, and directly probe the correlation between the adsorbed species on the surface and the electrochemical potential. We demonstrate that, during the oxygen reduction reaction, hydroxyl intermediates on the cathode surface occur in several configurations with significantly different structures and reactivities. In particular, we find that near the open-circuit potential, non-hydrated hydroxyl is the dominant surface species. On the basis of density functional theory calculations, we show that the removal of hydration enhances the reactivity of oxygen species. Tuning the hydration of hydroxyl near the triple phase boundary will be crucial for designing more active fuel cell cathodes.

    View details for DOI 10.1038/ncomms3817

    View details for Web of Science ID 000329392900001

    View details for PubMedID 24346299

  • Theoretical 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., Norskov, 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 Web of Science ID 000330163200050

    View details for PubMedID 23944254

  • 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

  • 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
  • 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

  • Electronic Structure Effects in Transition Metal Surface Chemistry Topics in Catalysis Vojvodic, A., Norskov, J. K., Abild-Pedersen, F. 2013; 53
  • 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
  • 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

  • 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
  • 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

  • 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

  • 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

  • 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

  • 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

  • Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces JOURNAL OF PHYSICAL CHEMISTRY C Mowbray, D. J., Martinez, J. I., Calle-Vallejo, F., Rossmeisl, J., Thygesen, K. S., Jacobsen, K. W., Norskov, J. K. 2011; 115 (5): 2244-2252

    View details for DOI 10.1021/jp110489u

    View details for Web of Science ID 000286868600107

  • 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

  • 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

  • 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

  • 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

  • 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
  • Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces JOURNAL OF PHYSICAL CHEMISTRY C Jiang, T., Mowbray, D. J., Dobrin, S., Falsig, H., Hvolbaek, B., Bligaard, T., Norskov, J. K. 2009; 113 (24): 10548-10553

    View details for DOI 10.1021/jp811185g

    View details for Web of Science ID 000266930400038

  • Towards the computational design of solid catalysts NATURE CHEMISTRY Norskov, J. K., Bligaard, T., Rossmeisl, J., Christensen, C. H. 2009; 1 (1): 37-46

    Abstract

    Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and catalysts with improved selectivity. We discuss how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure.

    View details for DOI 10.1038/NCHEM.121

    View details for Web of Science ID 000268913800021

    View details for PubMedID 21378799

  • 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
  • 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

  • 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

  • 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

  • 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

  • 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

  • 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
  • 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

  • Step sites in syngas catalysis TOPICS IN CATALYSIS Rostrup-Nielsen, J., Norskov, J. K. 2006; 40 (1-4): 45-48
  • 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

  • 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
  • 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

  • Understanding the effect of steps, strain, poisons, and alloying: Methane activation on Ni surfaces CATALYSIS LETTERS Abild-Pedersen, F., Greeley, J., Norskov, J. K. 2005; 105 (1-2): 9-13
  • 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
  • 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

  • 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

  • The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis JOURNAL OF CATALYSIS Bligaard, T., Norskov, J. K., Dahl, S., Matthiesen, J., Christensen, C. H., Sehested, J. 2004; 224 (1): 206-217
  • 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
  • Atomic-scale imaging of carbon nanofibre growth NATURE Helveg, S., Lopez-Cartes, C., Sehested, J., Hansen, P. L., Clausen, B. S., Rostrup-Nielsen, J. R., Abild-Pedersen, F., Norskov, J. K. 2004; 427 (6973): 426-429

    Abstract

    The synthesis of carbon nanotubes with predefined structure and functionality plays a central role in the field of nanotechnology, whereas the inhibition of carbon growth is needed to prevent a breakdown of industrial catalysts for hydrogen and synthesis gas production. The growth of carbon nanotubes and nanofibres has therefore been widely studied. Recent advances in in situ techniques now open up the possibility of studying gas-solid interactions at the atomic level. Here we present time-resolved, high-resolution in situ transmission electron microscope observations of the formation of carbon nanofibres from methane decomposition over supported nickel nanocrystals. Carbon nanofibres are observed to develop through a reaction-induced reshaping of the nickel nanocrystals. Specifically, the nucleation and growth of graphene layers are found to be assisted by a dynamic formation and restructuring of mono-atomic step edges at the nickel surface. Density-functional theory calculations indicate that the observations are consistent with a growth mechanism involving surface diffusion of carbon and nickel atoms. The finding that metallic step edges act as spatiotemporal dynamic growth sites may be important for understanding other types of catalytic reactions and nanomaterial syntheses.

    View details for DOI 10.1038/nature02278

    View details for Web of Science ID 000188470500038

    View details for PubMedID 14749826

  • Atomic and electronic structure of MoS2 nanoparticles PHYSICAL REVIEW B Bollinger, M. V., Jacobsen, K. W., Norskov, J. K. 2003; 67 (8)
  • 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

  • The surface science of enzymes SURFACE SCIENCE Rod, T. H., Norskov, J. K. 2002; 500 (1-3): 678-698
  • 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

  • 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

  • The Bronsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts JOURNAL OF CATALYSIS Logadottir, A., Rod, T. H., Norskov, J. K., Hammer, B., Dahl, S., Jacobsen, C. J. 2001; 197 (2): 229-231
  • 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
  • Theoretical surface science and catalysis - Calculations and concepts ADVANCES IN CATALYSIS, VOL 45 Hammer, B., Norskov, J. K. 2000; 45: 71-129
  • Role of steps in N-2 activation on Ru(0001) PHYSICAL REVIEW LETTERS Dahl, S., Logadottir, A., Egeberg, R. C., Larsen, J. H., Chorkendorff, I., TORNQVIST, E., Norskov, J. K. 1999; 83 (9): 1814-1817
  • Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals PHYSICAL REVIEW B Hammer, B., Hansen, L. B., Norskov, J. K. 1999; 59 (11): 7413-7421
  • Effect of strain on the reactivity of metal surfaces PHYSICAL REVIEW LETTERS Mavrikakis, M., Hammer, B., Norskov, J. K. 1998; 81 (13): 2819-2822
  • Alkali promotion of N-2 dissociation over Ru(0001) PHYSICAL REVIEW LETTERS Mortensen, J. J., Hammer, B., Norskov, J. K. 1998; 80 (19): 4333-4336
  • 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
  • Electronic factors determining the reactivity of metal surfaces SURFACE SCIENCE Hammer, B., Norskov, J. K. 1995; 343 (3): 211-220
  • A KINETIC-MODEL OF METHANOL SYNTHESIS JOURNAL OF CATALYSIS ASKGAARD, T. S., Norskov, J. K., Ovesen, C. V., Stoltze, P. 1995; 156 (2): 229-242
  • WHY GOLD IS THE NOBLEST OF ALL THE METALS NATURE Hammer, B., Norskov, J. K. 1995; 376 (6537): 238-240
  • The surface science based ammonia kinetics revisited TOPICS IN CATALYSIS Stoltze, P., Norskov, J. K. 1994; 1 (3-4): 253-263
  • 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
  • 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
  • BRIDGING THE PRESSURE GAP BETWEEN ULTRAHIGH-VACUUM SURFACE PHYSICS AND HIGH-PRESSURE CATALYSIS PHYSICAL REVIEW LETTERS Stoltze, P., Norskov, J. K. 1985; 55 (22): 2502-2505
  • 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
  • EFFECTIVE-MEDIUM THEORY OF CHEMICAL-BINDING - APPLICATION TO CHEMISORPTION PHYSICAL REVIEW B Norskov, J. K., Lang, N. D. 1980; 21 (6): 2131-2136
  • Surface energetics of alkaline-earth metal oxides: Trends in stability and adsorption of small molecules PHYSICAL REVIEW B Bajdich, M., Norskov, J. K., Vojvodic, A. 2015; 91 (15)
  • Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting. Physical chemistry chemical physics Montoya, J. H., Garcia-Mota, M., Nørskov, J. K., Vojvodic, A. 2015; 17 (4): 2634-2640

    Abstract

    In this work, we present first-principles calculations describing the catalytic activity for of a set of photoelectrocatalysts identified as candidates for total water splitting in a previous screening study for bulk stability and bandgap. Our Density Functional Theory (DFT) calculations of the intermediate energetics for hydrogen evolution and oxygen evolution suggest that none of the proposed materials has the ideal combination of bandgap and surface chemical properties that should allow for total water splitting in a single material. This result suggests that co-catalysts are necessary to overcome the kinetic limitations of the both reactions, although some materials may catalyze one half-reaction, as has been observed in experiment.

    View details for DOI 10.1039/c4cp05259e

    View details for PubMedID 25502921

  • Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models CATALYSIS LETTERS Moses, P. G., Grabow, L. C., Fernandez, E. M., Hinnemann, B., Topsoe, H., Knudsen, K. G., Norskov, J. K. 2014; 144 (8): 1425-1432
  • Catalysis. Assessing the reliability of calculated catalytic ammonia synthesis rates. Science Medford, A. J., Wellendorff, J., Vojvodic, A., Studt, F., Abild-Pedersen, F., Jacobsen, K. W., Bligaard, T., Nørskov, J. K. 2014; 345 (6193): 197-200

    Abstract

    We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate the approach for a calculation of the catalytic rate of ammonia synthesis over a range of transition-metal catalysts. The correlation between errors in density functional theory calculations is shown to play an important role in reducing the predicted error on calculated rates. Uncertainties depend strongly on reaction conditions and catalyst material, and the relative rates between different catalysts are considerably better described than the absolute rates. We introduce an approach for incorporating uncertainty when searching for improved catalysts by evaluating the probability that a given catalyst is better than a known standard.

    View details for DOI 10.1126/science.1253486

    View details for PubMedID 25013071

  • Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes JOURNAL OF PHYSICAL CHEMISTRY LETTERS Wang, C., Brogaard, R. Y., Weckhuysen, B. M., Norskov, J. K., Studt, F. 2014; 5 (9): 1516-1521

    View details for DOI 10.1021/jz500482z

    View details for Web of Science ID 000335432800003

  • Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition ACS CATALYSIS Yoo, J. S., Abild-Pedersen, F., Norskov, J. K., Studt, F. 2014; 4 (4): 1226-1233

    View details for DOI 10.1021/cs400664z

    View details for Web of Science ID 000338807100024

  • Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions NANO LETTERS Tsai, C., Abild-Pedersen, F., Norskov, J. K. 2014; 14 (3): 1381-1387

    Abstract

    The hydrogen evolution reaction (HER) on supported MoS2 catalysts is investigated using periodic density functional theory, employing the new BEEF-vdW functional that explicitly takes long-range van der Waals (vdW) forces into account. We find that the support interactions involving vdW forces leads to significant changes in the hydrogen binding energy, resulting in several orders of magnitude difference in HER activity. It is generally seen for the Mo-edge that strong adhesion of the catalyst onto the support leads to weakening in the hydrogen binding. This presents a way to optimally tune the hydrogen binding on MoS2 and explains the lower than expected exchange current densities of supported MoS2 in electrochemical H2 evolution studies.

    View details for DOI 10.1021/nl404444k

    View details for Web of Science ID 000335720300044

    View details for PubMedID 24499163

  • 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. 2014; 57 (1-4): 135-142
  • Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction TOPICS IN CATALYSIS Johansson, T. P., Ulrikkeholm, E. T., Hernandez-Fernandez, P., Malacrida, P., Hansen, H. A., Bandarenka, A. S., Norskov, J. K., Rossmeisl, J., Stephens, I. E., Chorkendorff, I. 2014; 57 (1-4): 245-254
  • Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li-O-2 batteries ENERGY & ENVIRONMENTAL SCIENCE Varley, J. B., Viswanathan, V., Norskov, J. K., Luntz, A. C. 2014; 7 (2): 720-727

    View details for DOI 10.1039/c3ee42446d

    View details for Web of Science ID 000331413700026

  • Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001) JOURNAL OF CATALYSIS Medford, A. J., Sehested, J., Rossmeisl, J., Chorkendorff, I., Studt, F., Norskov, J. K., Moses, P. G. 2014; 309: 397-407
  • Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces PHYSICAL CHEMISTRY CHEMICAL PHYSICS Shi, C., Hansen, H. A., Lausche, A. C., Norskov, J. K. 2014; 16 (10): 4720-4727

    Abstract

    We present a theoretical analysis of trends in overpotentials for electrocatalytic CO2 reduction based on density functional theory calculations. The analysis is based on understanding variations in the free energy of intermediates and mapping out the potential at which different elementary steps are exergonic as a measure of the catalytic activity. We study different surface structures and introduce a simple model for including the effect of adsorbate-adsorbate interactions. We find that high coverages of CO under typical reaction conditions for the more reactive transition metals affect the catalytic activity towards the CO2 reduction reaction, but the ordering of metal activities is not changed. For the hydrogen evolution reaction, a high CO coverage shifts the maximum activity towards more reactive metals than Pt.

    View details for DOI 10.1039/c3cp54822h

    View details for Web of Science ID 000332393200032

    View details for PubMedID 24468980

  • In silico search for novel methane steam reforming catalysts NEW JOURNAL OF PHYSICS Xu, Y., Lausche, A. C., Wang, S., Khan, T. S., Abild-Pedersen, F., Studt, F., Norskov, J. K., Bligaard, T. 2013; 15
  • 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

  • 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
  • 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

  • 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

  • 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
  • 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

  • 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

  • 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
  • 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

  • Modeling CO2 reduction on Pt(111) PHYSICAL CHEMISTRY CHEMICAL PHYSICS Shi, C., O'Grady, C. P., Peterson, A. A., Hansen, H. A., Norskov, 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 Web of Science ID 000317980600016

    View details for PubMedID 23552398

  • 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

  • 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
  • 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
  • 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
  • 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
  • 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

  • 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

  • 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

  • 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

  • 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

  • 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

  • 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

  • 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)
  • 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
  • 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
  • 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)
  • 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
  • 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
  • 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

  • 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

  • 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

  • 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

  • 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

  • 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

  • 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
  • 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
  • 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

  • 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

  • Theory, Fundamentals, and Biocatalysis edited by Wieckowski, A., Nørskov, J., K. Wiley. 2010
  • 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

  • Alloys of platinum and early transition metals as oxygen reduction electrocatalysts NATURE CHEMISTRY Greeley, J., Stephens, I. E., Bondarenko, A. S., Johansson, T. P., Hansen, H. A., Jaramillo, T. F., Rossmeisl, J., Chorkendorff, I., Norskov, J. K. 2009; 1 (7): 552-556

    Abstract

    The widespread use of low-temperature polymer electrolyte membrane fuel cells for mobile applications will require significant reductions in the amount of expensive Pt contained within their cathodes, which drive the oxygen reduction reaction (ORR). Although progress has been made in this respect, further reductions through the development of more active and stable electrocatalysts are still necessary. Here we describe a new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y. They were identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt. Electrochemical measurements show that the activity of polycrystalline Pt(3)Sc and Pt(3)Y electrodes is enhanced relative to pure Pt by a factor of 1.5-1.8 and 6-10, respectively, in the range 0.9-0.87 V.

    View details for DOI 10.1038/NCHEM.367

    View details for Web of Science ID 000270077200014

    View details for PubMedID 21378936

  • Magnetic edge states in MoS2 characterized using density-functional theory PHYSICAL REVIEW B Vojvodic, A., Hinnemann, B., Norskov, J. K. 2009; 80 (12)
  • 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

  • Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project JOURNAL OF CHEMICAL PHYSICS Hummelshoj, J. S., LANDIS, D. D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dulak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Bjorketun, M. E., Bleken, F., Buchter, F., Burkle, M., Burton, P. D., Buus, B. B., Calborean, A., Calle-Vallejo, F., Casolo, S., Chandler, B. D., Chi, D. H., Czekaj, I., Datta, S., Datye, A., DELARIVA, A., Despoja, V., Dobrin, S., Engelund, M., Ferrighi, L., Frondelius, P., Fu, Q., FUENTES, A., Furst, J., Garcia-Fuente, A., Gavnholt, J., Goeke, R., Gudmundsdottir, S., Hammond, K. D., Hansen, H. A., Hibbitts, D., Hobi, E., Howalt, J. G., Hruby, S. L., Huth, A., Isaeva, L., Jelic, J., Jensen, I. J., Kacprzak, K. A., Kelkkanen, A., Kelsey, D., Kesanakurthi, D. S., Kleis, J., Klupfel, P. J., Konstantinov, I., Korytar, R., Koskinen, P., Krishna, C., Kunkes, E., Larsen, A. H., Lastra, J. M., Lin, H., Lopez-Acevedo, O., Mantega, M., Martinez, J. I., Mesa, I. N., Mowbray, D. J., Myrdal, J. S., Natanzon, Y., Nistor, A., Olsen, T., Park, H., Pedroza, L. S., Petzold, V., Plaisance, C., Rasmussen, J. A., Ren, H., Rizzi, M., Ronco, A. S., Rostgaard, C., Saadi, S., Salguero, L. A., Santos, E. J., Schoenhalz, A. L., Shen, J., Smedemand, M., Stausholm-Moller, O. J., Stibius, M., Strange, M., Su, H. B., Temel, B., Toftelund, A., Tripkovic, V., Vanin, M., Viswanathan, V., Vojvodic, A., Wang, S., Wellendorff, J., Thygesen, K. S., Rossmeisl, J., Bligaard, T., Jacobsen, K. W., Norskov, J. K., Vegge, T. 2009; 131 (1)

    Abstract

    We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M(1)); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M(2)) plus two to five (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(2-5), using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M(1)(Al/Mn/Fe)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.

    View details for DOI 10.1063/1.3148892

    View details for Web of Science ID 000267799100002

    View details for PubMedID 19586090

  • 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

  • Experimental and computational studies on structural transitions in the LiBH4-LiI pseudobinary system APPLIED PHYSICS LETTERS Oguchi, H., Matsuo, M., Hummelshoj, J. S., Vegge, T., Norskov, J. K., Sato, T., Miura, Y., Takamura, H., Maekawa, H., Orimo, S. 2009; 94 (14)

    View details for DOI 10.1063/1.3117227

    View details for Web of Science ID 000265083700025

  • 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)
  • 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
  • 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
  • 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

  • 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

  • Structure sensitivity of the methanation reaction: H-2-induced CO dissociation on nickel surfaces JOURNAL OF CATALYSIS Andersson, M. P., Abild-Pedersen, E., Remediakis, I. N., Bligaard, T., Jones, G., Engbwk, J., Lytken, O., Horch, S., Nielsen, J. H., Sehested, J., Rostrup-Nielsen, J. R., Norskov, J. K., Chorkendorff, I. 2008; 255 (1): 6-19
  • 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
  • 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

  • BEP relations for N-2 dissociation over stepped transition metal and alloy surfaces PHYSICAL CHEMISTRY CHEMICAL PHYSICS Munter, T. R., Bligaard, T., Christensen, C. H., Norskov, J. K. 2008; 10 (34): 5202-5206

    Abstract

    We present density functional theory (DFT) calculations for N2 dissociation on stepped face-centred cubic (211) surface slabs. By using the same crystal structure, the same adsorption site for atomic nitrogen, and the same transition-state bond length of N2 over a range of pure metal surfaces, a perfectly linear Brønsted-Evans-Polanyi (BEP) relation between the transition-state potential energy and the dissociative chemisorption energy is obtained. The perfect BEP relation, which extends over 12 eV in chemisorption energy, suggests that the manifestation of BEP relations for surface reactions is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line. The BEP relation is also shown to be valid for both surface and bulk alloys. The scatter is, however, larger than for the pure elements. This can be understood as a larger geometrical variance. To analyze the accuracy of the DFT calculations a detailed convergence study is performed for several adsorbates on stepped hexagonal close-packed and face-centred cubic Ru slabs.

    View details for DOI 10.1039/b720021h

    View details for Web of Science ID 000258738200006

    View details for PubMedID 18728861

  • 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

  • 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

  • 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
  • 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
  • Catalytic activity of Au nanoparticles NANO TODAY Hvolbaek, B., Janssens, T. V., Clausen, B. S., Falsig, H., Christensen, C. H., Norskov, J. K. 2007; 2 (4): 14-18
  • 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
  • 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
  • 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
  • Ligand effects in heterogeneous catalysis and electrochemistry ELECTROCHIMICA ACTA Bligaard, T., Norskov, J. K. 2007; 52 (18): 5512-5516
  • 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
  • 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
  • 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

  • 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

  • Electronic-structure-based design of ordered alloys MRS BULLETIN Bligaard, T., Andersson, M. P., Jacobsen, K. W., Skriver, H. L., Christensen, C. H., Norskov, J. K. 2006; 31 (12): 986-990
  • 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

  • Density functional theory in surface science and heterogeneous catalysis MRS BULLETIN Norskov, J. K., Scheffler, M., Toulhoat, H. 2006; 31 (9): 669-674
  • 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

  • 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
  • Multidimensional effects on dissociation of N-2 on Ru(0001) PHYSICAL REVIEW LETTERS Diaz, C., Vincent, J. K., Krishnamohan, G. P., Olsen, R. A., Kroes, G. J., Honkala, K., Norskov, J. K. 2006; 96 (9)

    Abstract

    The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N2 and its motion along the surface affect the reactivity of N2 much more than nonadiabatic effects.

    View details for DOI 10.1103/PhysRevLett.96.096102

    View details for Web of Science ID 000235905700038

    View details for PubMedID 16606281

  • 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)
  • Predictable reactions TCE Christensen, C. H., Norskov, J. 2006: 44-45
  • 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

  • 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

  • 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
  • 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
  • Trends in the chemical properties of early transition metal carbide surfaces: A density functional study CATALYSIS TODAY Kitchin, J. R., Norskov, J. K., Barteau, M. A., Chen, J. G. 2005; 105 (1): 66-73
  • The reaction rate for dissociative adsorption of N-2 on stepped Ru(0001): Six-dimensional quantum calculations JOURNAL OF CHEMICAL PHYSICS van Harrevelt, R., Honkala, K., Norskov, J. K., Manthe, U. 2005; 122 (23)

    Abstract

    Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential-energy surface for the transition-state region is constructed from density-functional theory calculations using Shepard interpolation. The quantum results are in very good agreement with the results of the harmonic transition-state theory. In contrast to the findings of previous model calculations on similar systems, the tunneling effect is found to be small.

    View details for DOI 10.1063/1.1927513

    View details for Web of Science ID 000230091400045

    View details for PubMedID 16008468

  • 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
  • Trends in hydride formation energies for magnesium-3d transition metal alloys JOURNAL OF ALLOYS AND COMPOUNDS Vegge, T., Hedegaard-Jensen, L. S., Bonde, J., Munter, T. R., Norskov, J. K. 2005; 386 (1-2): 1-7
  • 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

  • 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

  • CO Desorption Rate Dependence on CO Partial Pressure over Platinum Fuel Cell Catalysts FUEL CELLS Davies, J. C., NIELSEN, R. M., THOMSEN, L. B., Chorkendorff, I., Logadottir, A., Lodziana, Z., Norskov, J. K., Li, W. X., Hammer, B., Longwitz, S. R., Schnadt, J., Vestergaard, E. K., Vang, R. T., Besenbacher, F. 2004; 4 (4): 309-319
  • 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
  • Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals JOURNAL OF CHEMICAL PHYSICS Kitchin, J. R., Norskov, J. K., Barteau, M. A., Chen, J. G. 2004; 120 (21): 10240-10246

    Abstract

    The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated to be endothermic. The surfaces investigated in this study had no lateral strain in them, demonstrating that strain is not a necessary factor in the modification of bimetallic surface properties. The implications of these findings are discussed in the context of catalyst design, particularly for fuel cell electrocatalysts.

    View details for DOI 10.1063/1.1737365

    View details for Web of Science ID 000221404500043

    View details for PubMedID 15268048

  • 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
  • A negative surface energy for alumina NATURE MATERIALS Lodziana, Z., Topsoe, N. Y., Norskov, J. K. 2004; 3 (5): 289-293

    Abstract

    The surface energy of a solid measures the energy cost of increasing the surface area. All normal solids therefore have a positive surface energy-if it had been negative, the solid would disintegrate. For this reason it is also generally believed that when certain ceramics can be found in a highly porous form, this is a metastable state, which will eventually sinter into the bulk solid at high temperatures. We present theoretical evidence suggesting that for theta-alumina, the surface energy is strongly dependent on the size of the crystallites, and that for some facets it is negative for thicknesses larger than approximately 1 nm. This suggests a completely new picture of porous alumina in which the high-surface-area, nanocrystalline form is the thermodynamic ground state. The negative surface energy is found to be related to a particularly strongly adsorbed state of dissociated water on some alumina surfaces. We also present new experimental evidence based on infrared spectroscopy, in conjunction with X-ray diffraction and surface-area measurements, that theta-alumina has indeed very stable surface OH groups at high temperatures, and that this form of alumina does not sinter even at temperatures up to 1,300 K.

    View details for DOI 10.1038/nmat1106

    View details for Web of Science ID 000221322000013

    View details for PubMedID 15077105

  • 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
  • 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
  • Structure of the FeFe-cofactor of the iron-only nitrogenase and possible mechanism for dinitrogen reduction PHYSICAL CHEMISTRY CHEMICAL PHYSICS Hinnemann, B., Norskov, J. K. 2004; 6 (4): 843-853

    View details for DOI 10.1039/b310850c

    View details for Web of Science ID 000188894400025

  • 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

  • The stability of the hydroxylated (0001) surface of alpha-Al2O3 JOURNAL OF CHEMICAL PHYSICS Lodziana, Z., Norskov, J. K., Stoltze, P. 2003; 118 (24): 11179-11188

    View details for DOI 10.1063/1.1574798

    View details for Web of Science ID 000183402200039

  • A simple and realistic model system for studying hydrogen bonds in beta-sheets JOURNAL OF CHEMICAL PHYSICS Rossmeisl, J., Hinnemann, B., Jacobsen, K. W., Norskov, J. K., Olsen, O. H., Pedersen, J. T. 2003; 118 (21): 9783-9794

    View details for DOI 10.1063/1.1570395

    View details for Web of Science ID 000182890000038

  • 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
  • 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

  • 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
  • Monte Carlo simulations of adsorption-induced segregation SURFACE SCIENCE Christoffersen, E., Stoltze, P., Norskov, J. K. 2002; 505 (1-3): 200-214
  • 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
  • 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
  • Electronic structure and catalysis on metal surfaces ANNUAL REVIEW OF PHYSICAL CHEMISTRY Greeley, J., Norskov, J. K., Mavrikakis, M. 2002; 53: 319-348

    Abstract

    The powerful computational resources available to scientists today, together with recent improvements in electronic structure calculation algorithms, are providing important new tools for researchers in the fields of surface science and catalysis. In this review, we discuss first principles calculations that are now capable of providing qualitative and, in many cases, quantitative insights into surface chemistry. The calculations can aid in the establishment of chemisorption trends across the transition metals, in the characterization of reaction pathways on individual metals, and in the design of novel catalysts. First principles studies provide an excellent fundamental complement to experimental investigations of the above phenomena and can often allow the elucidation of important mechanistic details that would be difficult, if not impossible, to determine from experiments alone.

    View details for DOI 10.1146/annurev.physchem.53.100301.131630

    View details for Web of Science ID 000176264900013

    View details for PubMedID 11972011

  • Hydrogen and synthesis gas by steam- and CO2 reforming ADVANCES IN CATALYSIS, VOL 47 Rostrup-Nielsen, J. R., Sehested, J., Norskov, J. K. 2002; 47: 65-139
  • 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

  • Adsorption of Cu and Pd on alpha-Al2O3(0001) surfaces with different stoichiometries JOURNAL OF CHEMICAL PHYSICS Lodziana, Z., Norskov, J. K. 2001; 115 (24): 11261-11267
  • 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
  • N-2 dissociation on Fe(110) and Fe/Ru(0001): what is the role of steps? SURFACE SCIENCE Egeberg, R. C., Dahl, S., Logadottir, A., Larsen, J. H., Norskov, J. K., Chorkendorff, I. 2001; 491 (1-2): 183-194
  • 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

  • The effect of strain for N-2 dissociation on Fe surfaces SURFACE SCIENCE Logadottir, A., Norskov, J. K. 2001; 489 (1-3): 135-143
  • 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
  • Catalysis from first principles FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION Mavrikakis, M., Norskov, J. K. 2001; 97 (325): 131-134
  • 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

  • Molecular aspects of the H-2 activation on MoS2 based catalysts the role of dynamic surface arrangements JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL Byskov, L. S., Bollinger, M., Norskov, J. K., Clausen, B. S., Topsoe, H. 2000; 163 (1-2): 117-122
  • 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
  • First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces JOURNAL OF CHEMICAL PHYSICS Pallassana, V., Neurock, M., Hansen, L. B., Norskov, J. K. 2000; 112 (12): 5435-5439
  • Theoretical studies of stability and reactivity of C-2 hydrocarbon species on Pt clusters, Pt(111), and Pt(211) JOURNAL OF PHYSICAL CHEMISTRY B Watwe, R. M., Cortright, R. D., Norskov, J. K., Dumesic, J. A. 2000; 104 (10): 2299-2310
  • 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
  • Asymmetric pair distribution functions in catalysts TOPICS IN CATALYSIS Clausen, B. S., Norskov, J. K. 2000; 10 (3-4): 221-230
  • Edge termination of MoS2 and CoMoS catalyst particles CATALYSIS LETTERS Byskov, L. S., Norskov, J. K., Clausen, B. S., Topsoe, H. 2000; 64 (2-4): 95-99
  • Making gold less noble CATALYSIS LETTERS Mavrikakis, M., Stoltze, P., Norskov, J. K. 2000; 64 (2-4): 101-106
  • Molecular N-2 chemisorption-specific adsorption on step defect sites on Pt surfaces JOURNAL OF CHEMICAL PHYSICS Tripa, C. E., Zubkov, T. S., Yates, J. T., Mavrikakis, M., Norskov, J. K. 1999; 111 (18): 8651-8658
  • 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
  • Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and Pd-ML/Re(0001), Re-ML/Pd(111) pseudomorphic overlayers PHYSICAL REVIEW B Pallassana, V., Neurock, M., Hansen, L. B., Hammer, B., Norskov, J. K. 1999; 60 (8): 6146-6154
  • 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
  • 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
  • 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
  • N-2 interaction with Fe surfaces ISRAEL JOURNAL OF CHEMISTRY Christoffersen, E., Mortensen, J. J., Stoltze, P., Norskov, J. K. 1998; 38 (4): 279-284
  • 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
  • Density functional calculations of N-2 adsorption and dissociation on a Ru(0001) surface JOURNAL OF CATALYSIS Mortensen, J. J., Morikawa, Y., Hammer, B., Norskov, J. K. 1997; 169 (1): 85-92
  • Kinetic implications of dynamical changes in catalyst morphology during methanol synthesis over Cu/ZnO catalysts JOURNAL OF CATALYSIS Ovesen, C. V., Clausen, B. S., Schiotz, J., Stoltze, P., Topsoe, H., Norskov, J. K. 1997; 168 (2): 133-142
  • 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
  • Cs-induced relaxation of the Cu(110) surface - Comment PHYSICAL REVIEW LETTERS Madsen, C. E., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1997; 78 (1): 158-158
  • 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
  • Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces CATALYSIS LETTERS Hammer, B., Nielsen, O. H., Norskov, J. K. 1997; 46 (1-2): 31-35
  • A comparison of N-2 and CO adsorption on Ru(001) ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS Mortensen, J. J., Morikawa, Y., Hammer, B., Norskov, J. K. 1997; 198: 113-122
  • Theory of adsorption and surface reactions CHEMISORPTION AND REACTIVITY ON SUPPORTED CLUSTERS AND THIN FILMS Hammer, B., Norskov, J. K. 1997; 331: 285-351
  • 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
  • Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model SURFACE SCIENCE Stokbro, K., Jacobsen, K. W., Norskov, J. K., DEAVEN, D. M., Wang, C. Z., Ho, K. M. 1996; 360 (1-3): 221-228
  • 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
  • Geometric and electronic factors determining the differences in reactivity of H-2 on Cu(100) and Cu(111) SURFACE SCIENCE Kratzer, P., Hammer, B., Norskov, J. K. 1996; 359 (1-3): 45-53
  • 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
  • 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
  • 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-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
  • QUANTIZED CONDUCTANCE IN ATOM-SIZED WIRES BETWEEN 2 METALS PHYSICAL REVIEW B Brandbyge, M., Schiotz, J., Sorensen, M. R., Stoltze, P., Jacobsen, K. W., Norskov, J. K., Olesen, L., Laegsgaard, E., Stensgaard, I., Besenbacher, F. 1995; 52 (11): 8499-8514
  • 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
  • DIRECT PATHWAY FOR STICKING DESORPTION OF H-2 ON SI(100) PHYSICAL REVIEW B Kratzer, P., Hammer, B., Norskov, J. K. 1995; 51 (19): 13432-13440
  • 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
  • THE MOBILITY OF PT ATOMS AND SMALL PT CLUSTERS ON PT(111) AND ITS IMPLICATIONS FOR THE EARLY STAGES OF EPITAXIAL-GROWTH SURFACE SCIENCE Liu, S. D., Zhang, Z. Y., NORSKOV, J., Metiu, H. 1994; 321 (1-2): 161-171
  • THE COUPLING BETWEEN ADSORPTION DYNAMICS AND THE SURFACE-STRUCTURE - H-2 ON SI(100) CHEMICAL PHYSICS LETTERS Kratzer, P., Hammer, B., Norskov, J. K. 1994; 229 (6): 645-649
  • EFFECTIVE-MEDIUM TIGHT-BINDING MODEL FOR SILICON PHYSICAL REVIEW B Stokbro, K., Chetty, N., Jacobsen, K. W., Norskov, J. K. 1994; 50 (15): 10727-10741
  • MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE FOR H-2 DISSOCIATION OVER CU(111) PHYSICAL REVIEW LETTERS Hammer, B., Scheffler, M., Jacobsen, K. W., Norskov, J. K. 1994; 73 (10): 1400-1403
  • Wetting/non-wetting phenomena during catalysis: evidence from in situ on-line EXAFS studies of Cu-based catalysts TOPICS IN CATALYSIS Clausen, B. S., Schiotz, J., Grabaek, L., Ovesen, C. V., Jacobsen, K. W., Norskov, J. K., Topsoe, H. 1994; 1 (3-4): 367-376
  • 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
  • MELTING A COPPER CLUSTER - CRITICAL-DROPLET THEORY EUROPHYSICS LETTERS Nielsen, O. H., Sethna, J. P., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1994; 26 (1): 51-56
  • THE ENERGETICS AND DYNAMICS OF H-2 DISSOCIATION ON AL(110) SURFACE SCIENCE Gundersen, K., Jacobsen, K. W., Norskov, J. K., Hammer, B. 1994; 304 (1-2): 131-144
  • METHANOL SYNTHESIS ON CU(100) FROM A BINARY GAS-MIXTURE OF CO2 AND H2 CATALYSIS LETTERS Rasmussen, P. B., Holmblad, P. M., ASKGAARD, T., Ovesen, C. V., Stoltze, P., Norskov, J. K., Chorkendorff, I. 1994; 26 (3-4): 373-381
  • 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
  • OXYGEN-CHEMISORPTION ON METAL-SURFACES - GENERAL TRENDS FOR CU, NI AND AG PROGRESS IN SURFACE SCIENCE Besenbacher, F., Norskov, J. K. 1993; 44 (1): 5-66
  • 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
  • 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
  • ACCOMMODATION AND DIFFUSION OF CU DEPOSITED ON FLAT AND STEPPED CU(111) SURFACES PHYSICAL REVIEW B Stoltze, P., Norskov, J. K. 1993; 48 (8): 5607-5611
  • INITIAL GROWTH OF AU ON NI(110) - SURFACE ALLOYING OF IMMISCIBLE METALS PHYSICAL REVIEW LETTERS Nielsen, L. P., Besenbacher, F., Stensgaard, I., Laegsgaard, E., ENGDAHL, C., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1993; 71 (5): 754-757
  • ROLE OF NONLOCAL EXCHANGE-CORRELATION IN ACTIVATED ADSORPTION PHYSICAL REVIEW LETTERS Hammer, B., Jacobsen, K. W., Norskov, J. K. 1993; 70 (25): 3971-3974
  • A NEW PROCEDURE FOR PARTICLE-SIZE DETERMINATION BY EXAFS BASED ON MOLECULAR-DYNAMICS SIMULATIONS JOURNAL OF CATALYSIS Clausen, B. S., GRABAEK, L., Topsoe, H., Hansen, L. B., Stoltze, P., Norskov, J. K., Nielsen, O. H. 1993; 141 (2): 368-379
  • ACTIVATION FREE-ENERGY AND ENTROPY FOR THE NORMAL AND EXCHANGE SELF-DIFFUSION PROCESSES ON CU(100) SURFACE SCIENCE Hansen, L. B., Stoltze, P., Jacobsen, K. W., Norskov, J. K. 1993; 289 (1-2): 68-74
  • 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
  • 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
  • AN EFFECTIVE-MEDIUM THEORY APPROACH TO ORDERING IN CU-AU ALLOYS JOURNAL OF PHYSICS-CONDENSED MATTER Xi, Z. G., Chakraborty, B., Jacobsen, K. W., Norskov, J. K. 1992; 4 (35): 7191-7202
  • ABINITIO POTENTIAL FOR SOLIDS PHYSICAL REVIEW B Chetty, N., Stokbro, K., Jacobsen, K. W., Norskov, J. K. 1992; 46 (7): 3798-3809
  • 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
  • UNDERSTANDING THE TRENDS IN THE HYDRODESULFURIZATION ACTIVITY OF THE TRANSITIN METAL SULFIDES CATALYSIS LETTERS Norskov, J. K., Clausen, B. S., Topsoe, H. 1992; 13 (1-2): 1-8
  • 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 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
  • THE DISSOCIATIVE ADSORPTION OF HYDROGEN - 2-DIMENSIONAL, 3-DIMENSIONAL, AND 4-DIMENSIONAL QUANTUM SIMULATIONS JOURNAL OF CHEMICAL PHYSICS Nielsen, U., Halstead, D., Holloway, S., Norskov, J. K. 1990; 93 (4): 2879-2884
  • 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
  • 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
  • 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
  • THEORY OF ADSORBATE-INDUCED SURFACE RELAXATIONS - HYDROGEN ON CU(110) PHYSICAL REVIEW LETTERS Jacobsen, K. W., Norskov, J. K. 1987; 59 (24): 2764-2767
  • 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
  • THEORY OF HYDROGEN INTERACTION WITH METALS JOURNAL OF THE LESS-COMMON METALS Norskov, J. K., Besenbacher, F. 1987; 130: 475-490
  • MULTIPLE HYDROGEN OCCUPANCY OF VACANCIES IN FE JOURNAL OF APPLIED PHYSICS Besenbacher, F., Myers, S. M., Nordlander, P., Norskov, J. K. 1987; 61 (5): 1788-1794
  • 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
  • TRENDS IN HYDROGEN HEATS OF SOLUTION AND VACANCY TRAPPING ENERGIES IN TRANSITION-METALS JOURNAL OF PHYSICS F-METAL PHYSICS Nordlander, P., Norskov, J. K., Besenbacher, F. 1986; 16 (9): 1161-1171
  • 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
  • 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 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
  • 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
  • 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
  • OXYGEN-CHEMISORPTION AND INCORPORATION ON TRANSITION-METAL SURFACES SURFACE SCIENCE Chakraborty, B., Holloway, S., Norskov, J. K. 1985; 152 (APR): 660-683
  • 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
  • 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
  • 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
  • INTERACTION OF HELIUM WITH A METAL-SURFACE PHYSICAL REVIEW B Lang, N. D., Norskov, J. K. 1983; 27 (8): 4612-4616
  • THEORETICAL-STUDIES OF MOLECULAR ADSORPTION ON METAL-SURFACES INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY Lundqvist, B. I., Hellsing, B., Holmstrom, S., Nordlander, P., Persson, M., Norskov, J. K. 1983; 23 (3): 1083-1090
  • THE THEORY OF IONIZATION PROBABILITY IN SPUTTERING PHYSICA SCRIPTA Lang, N. D., Norskov, J. K. 1983; T6: 15-18
  • 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
  • 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
  • ADSORPTION AND DISSOCIATION OF H-2 ON MG SURFACES PHYSICAL REVIEW LETTERS Norskov, J. K., HOUMOLLER, A., JOHANSSON, P. K., Lundqvist, B. I. 1981; 46 (4): 257-260
  • 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
  • VARIATION OF ADATOM VALENCE-LEVEL POSITIONS WITH THE DISTANCE TO A METAL-SURFACE PHYSICA SCRIPTA Gunnarsson, O., HJELMBERG, H., Norskov, J. K. 1980; 22 (2): 165-170
  • 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
  • CORRELATION BETWEEN STICKING PROBABILITY AND ADSORBATE-INDUCED ELECTRON-STRUCTURE SURFACE SCIENCE Norskov, J. K., Lundqvist, B. I. 1979; 89 (1-3): 251-261
  • MOLECULAR-ORBITAL DESCRIPTION OF SURFACE CHEMI-LUMINESCENCE SURFACE SCIENCE Norskov, J. K., Newns, D. M., Lundqvist, B. I. 1979; 80 (1): 179-188
  • PICTURE OF ADSORPTION AND DESORPTION OF HYDROGEN EMERGING FROM SELF-CONSISTENT MODEL CALCULATIONS SURFACE SCIENCE Lundqvist, B. I., Norskov, J. K. 1979; 80 (1): 441-449
  • SECONDARY-ION EMISSION PROBABILITY IN SPUTTERING PHYSICAL REVIEW B Norskov, J. K., Lundqvist, B. I. 1979; 19 (11): 5661-5665
  • 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
  • SELF-CONSISTENT CALCULATION OF MOLECULAR CHEMISORPTION ON METALS PHYSICA SCRIPTA HJELMBERG, H., Lundqvist, B. I., Norskov, J. K. 1979; 20 (2): 192-201
  • 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
  • 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 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