Administrative Appointments

  • Assistant Professor, Chemical Engineering, Worcester Polytechnic Institute (2004 - 2008)
  • Assistant Professor, Department of Energy Resources Engineering, Stanford University (2008 - Present)
  • Affiliate Faculty, Emmett Interdisciplinary Program in Environment and Resources, Stanford University (2010 - Present)

Honors & Awards

  • NSF CAREER Award, Arsenic and Selenium Speciation in Combustion Flue Gas, National Science Foundation (2005)
  • ACS PRF Young Investigator Award, Heterogeneous Kinetics of Mercury in Combustion Flue Gas, American Chemical Society Petroleum Research Fund (2006)
  • NSF representative, “New Face in Engineering”, National Engineer’s Week, featured in USA Today, National Science Foundation (2006)
  • ARO Young Investigator Award, Membrane Design for Optimal Hydrogen Separation, Army Research Office (2007)
  • Advanced Junior Scientist Award, University of Arizona (2009)
  • Frederick E. Terman Fellow, Stanford University (2009)
  • Best Paper Award, "Trace Metal Emissions from Coal Combustion", Geological Society of America (2010)

Boards, Advisory Committees, Professional Organizations

  • Invited Speaker: Chemical, Materials, and Petroleum Engineering Department,, University of Southern California (2013 - 2013)
  • Committee Member, National Research Council Committee on Climate Engineering (2013 - 2013)
  • Committee Member, Novim Methane Leakage Study Committee (2013 - 2013)
  • Invited Speaker: Summer School - Research Experience in Carbon Sequestration, Birmingham, Alabama, Research Experience in Carbon Sequestration (RECS) (2013 - 2013)
  • Invited Speaker and Workshop Coordinator: Negative CO2 Emissions, Virgin Earth Challenge (2013 - 2013)
  • Invited Speaker: Quantachrome Instruments Adsorption Seminar Series, Boynton Beach, Florida, Quantachrome Instruments (2013 - 2013)
  • Invited Speaker: Energy Resources Engineering Department Seminar, Stanford University (2013 - 2013)
  • Invited Speaker: Sustainable Napa County, Presentation on CCS at their Policymakers Summit Meeting, Napa, CA, Napa County Policymakers Summit (2013 - 2013)
  • Invited Speaker: Singapore CCS/U Roadmap Workshop, National Research Foundation, Singapore, National Research Foundation (2012 - 2012)
  • Leader, workshop on Carbon Capture and Sequestration (December), Bangkok, Thailand, The Petroleum and Petrochemical College (2012 - 2012)
  • Invited Speaker: National Energy Technology Laboratory, Morgantown, West Virginia, National Energy Technology Laboratory (2012 - 2012)
  • Invited Speaker: 2nd Annual Energy@Stanford & SLAC Conference, Stanford, Stanford Linear Accelerator Center (2012 - 2012)
  • Invited Speaker: Summer School - Research Experience in Carbon Sequestration, Birmingham, Alabama, Research Experience in Carbon Sequestration (RECS) (2012 - 2012)
  • Invited Moderator: NSF Shale Workshop on Fundamental Interfacial and Transport Phenomena, Washington, D.C., National Science Foundation (2012 - 2012)
  • Invited Speaker: Seminar at ARPA-E, Washington, D.C., Advanced Research Projects Agency-Energy (2012 - 2012)
  • Invited Speaker: Department of Civil and Environmental Engineering, Stanford University (2012 - 2012)
  • Advisor, Undergraduate Program in Energy Resources Engineering, Stanford University (2012 - Present)
  • Committee Member: American Physical Society Direct Air Capture Feasibility Study, American Physical Society (2011 - 2011)
  • Invited Speaker: Department of Chemical Engineering, National University of Singapore (2011 - 2011)
  • Leader, 5-day workshop on Carbon Capture and Sequestration (December), Bangkok, Thailand, Chulalongkorn University (2011 - 2011)
  • Lead Coordinator, Global Climate Energy Project, Carbon Capture Workshop and Tutorial ( June and October), Stanford University (2011 - 2011)
  • Member, North American Membrane Society (NAMS) (2011 - Present)
  • Co-chair: Membrane Transport, Annual NAMS Conference, NAMS (2011 - Present)
  • Member, School of Earth Sciences Council, Stanford University (2011 - Present)
  • Invited Speaker: Department of Process and Mechanical Engineering, ETH, Zurich, Switzerland, Eidgenössische Technische Hochschule (ETH) (2010 - 2010)
  • Invited Speaker: Department of Chemistry and Chemical Engineering,, University of California, Berkeley (2010 - 2010)
  • Invited Speaker: Department of Chemical Engineering, Chulalongkorn University, Bangkok, Thailand, Chulalongkorn University (2010 - 2010)
  • Invited Speaker: Department of Material Science Engineering, Stanford University (2010 - 2010)
  • Invited Speaker: Department of Chemical Engineering, University of Montana, Bozeman (2010 - 2010)
  • Advisory Board Member, C12 Energy (2010 - Present)
  • Editorial Board Member, International Journal of Coal Geology (2010 - Present)
  • Member, Air & Waste Management Association (2010 - Present)
  • Editorial Board Member, Journal of Coal and Gasification Byproducts (2009 - Present)
  • Invited Speaker: Department of Energy Resources Engineering, Stanford University (2009 - 2009)
  • Invited Speaker: Chevron, Novel Catalysis for Clean Energy Conversion, Richmond, CA, Chevron (2009 - 2009)
  • Invited Speaker: Midwest Thermodynamics and Statistical Conference, Detroit, Michigan, Midwest Thermodynamics and Statistical Conference (2009 - 2009)
  • Invited Speaker: Workshop on Fundamental Challenges on CO2 Capture, Chicago, Illinois, Electric Power Research Institute (EPRI) (2009 - 2009)
  • Invited Speaker: School of Engineering Advances Junior Scientist Program, Tucson, Arizona, University of Arizona (2009 - 2009)
  • Defense Committee Chair in Chemistry, Chemical Engineering (x3), Civil and Environmental Engineering (x3), Mechanical Engineering (x6), Aeronautics and Astronautics, and Geophysics (x2) departments, Stanford University (2009 - Present)
  • Member, Energy Resources Engineering Department, Safety Committee, Stanford University (2009 - Present)
  • Member, Energy Resources Engineering Department, Graduate Admissions Committee, Stanford University (2009 - Present)
  • Invited Speaker: Mercury Oxidation Catalysts and Sorbents on Coal Flue Gas, Corning, New York, Corning Inc. (2008 - 2008)
  • Invited Speaker, Department of Physics, Technical University of Munich, Germany (2008 - 2008)
  • Invited Speaker: Novel Catalysis for Coal-to-Electricity Conversions, Palo Alto, CA, Lockheed Martin (2008 - 2008)
  • Invited Speaker: Department of Chemical Engineering, New York, Columbia University (2008 - 2008)
  • Co-chair: Reaction Path Analysis, Annual AIChE Conference, American Institute for Chemical Engineers (2008 - Present)
  • Invited Speaker: SUNRISE Lecture Series, Minimizing Environmental Impacts of Coal-based Energy Generation, University of North Dakota, Grand Forks, University of North Dakota (2008 - 2008)
  • Co-chair: Membrane Separation Techniques, Annual AIChE Conference, American Institute of Chemical Engineers (2007 - Present)
  • Co-chair: Hydrogen from Coal and Environmental Control Technologies, International Pittsburgh Coal Conference in Johannesburg, South Africa, International Pittsburgh Coal Conference (2007 - 2007)
  • Invited Speaker: Department of Chemical Engineering, Singapore, National University of Singapore (2007 - 2007)
  • Invited Panel Speaker: DOE Mercury Control Technology Conference, Pittsburgh, Pennsylvania, Department of Energy (DOE) (2007 - 2007)
  • Member, American Chemical Society (2007 - Present)
  • Invited Speaker, Department of Chemical Engineering, Morgantown, University of West Virginia (2006 - 2006)
  • Invited Speaker: Aerodyne Research Inc., Direct Measurements of Mercury in Simulated Combustion Flue Gas, Billerica, Massachusetts, Aerodyne Research Inc. (2006 - 2006)
  • Invited Speaker: Center of Excellence in Particle Technology, Bangkok, Thailand, Chulalongkorn University (2006 - 2006)
  • Invited Speaker: Department of Chemical Engineering, Istanbul, Turkey, Istanbul Technical University (2006 - 2006)
  • Invited Speaker, Department of Chemical Engineering, Salt Lake City, Utah, University of Utah (2005 - 2005)
  • Invited Speaker, Environmental Protection Agency, Modeling Trace Metal Emissions from Combustion Combustion, Research Triangle Park, North Carolina, Environmental Protection Agency (2005 - 2005)
  • Invited Speaker: Department of Energy, Theoretical Modeling of Mercury Oxidation Kinetics, Pittsburgh, Pennsylvania, Department of Energy (2005 - 2005)
  • Member, American Institute for Chemical Engineers (2000 - Present)

Professional Education

  • Ph.D., University of Arizona, Chemical Engineering (2004)
  • M.A., University of Arizona, Physical Chemistry (2004)
  • B.A., Wellesley College, Mathematics, Pre-Med (1998)

Current Research and Scholarly Interests

With a background in kinetics, catalysis, and chemical modeling, I investigate technologies associated with making energy production from carbonized sources cleaner. Investigations include understanding the transport and fate of heavy metals (mercury, arsenic, and selenium) released from coal combustion or gasification processes using quantum mechanical-based modeling coupled with direct experimental measurements using a custom-built electron ionization quadrupole mass spectrometer. Additional research efforts include sorbent testing for carbon capture, adsorption studies of CO2 on coal and gas shales, and membrane design for N2 and H2 separations.

I co-teach courses on carbon capture and sequestration, introduction to petroleum engineering, and energy processes. I also teach a course on chemical kinetics modeling from first principles.

Professional Activities
Assistant professor of chemical engineering, Worcester Polytechnic Institute (2004-08); NSF CAREER Award on arsenic and selenium speciation in coal combustion flue gas; Army Young Investigator Award on inorganic membrane modeling for H2 Separation; Lead Coordinator of Workshop on Carbon Capture (June) and Carbon Capture Tutorial (October) for GCEP (2011); Co-chair: Membrane Transport, Annual NAMS Conference (2011-present); Co-chair, "Hydrogen from Coal" and "Mercury Control," Pittsburgh International Coal Conference, Johannesburg, South Africa (2007); invited panel speaker, DOE-NETL, "Mercury Control Technology Conference, Mercury Measurements," Pittsburgh (2007).

2015-16 Courses

Stanford Advisees

All Publications

  • Mercury chemistry of brominated activated carbons – Packed-bed breakthrough experiments Fuel Rupp, E., Wilcox, J. 2014; 117: 351-353
  • Mercury chemistry of brominated activated carbons - Packed-bed breakthrough experiments FUEL Rupp, E. C., Wilcox, J. 2014; 117: 351-353
  • Role of WO3 in the Hg Oxidation across the V2O5-WO3-TiO2 SCR Catalyst: A DFT Study JOURNAL OF PHYSICAL CHEMISTRY C Negreira, A. S., Wilcox, J. 2013; 117 (46): 24397-24406

    View details for DOI 10.1021/jp407794g

    View details for Web of Science ID 000327557300035

  • Interaction between Olivine and Water Based on Density Functional Theory Calculations JOURNAL OF PHYSICAL CHEMISTRY C Prigiobbe, V., Negreira, A. S., Wilcox, J. 2013; 117 (41): 21203-21216

    View details for DOI 10.1021/jp403271e

    View details for Web of Science ID 000326125800020

  • Heterogeneous Mercury Oxidation on Au(111) from First Principles ENVIRONMENTAL SCIENCE & TECHNOLOGY Lim, D., Wilcox, J. 2013; 47 (15): 8515-8522


    Density functional theory (DFT) studies of mercury oxidation on Au(111) are conducted to determine the potential Hg oxidation mechanisms taking place on catalytic gold surfaces by using the Perdew and Wang approximation (PW91) described by a generalized gradient approximation (GGA). The Hg oxidation was examined via a Langmuir-Hinshelwood mechanism where each Hg(0) and Cl2 (or HCl) species is separately adsorbed on the gold surface and the bimolecular reaction occurs through the formation of bound HgCl and HgCl2. For this, the Climbing Image-Nudged Elastic Band (CI-NEB) method has been employed to calculate the activation energies of HgCl and HgCl2 formation pathways. In the three-step Hg oxidation mechanism (Hg → HgCl → HgCl2), the second Cl attachment step is endothermic which is the reaction rate-limiting step, while the first Cl attachment step is exothermic. This observation implies that Hg oxidation prefers a pathway in which HgCl and HgCl2 are formed, rather than a pathway directly oxidizing Hg to HgCl2. In the presence of H atoms due to HCl dissociation on the Au surface, the H atoms lower the activation energy for Hg oxidation by consuming the electron charge of Au atoms, thereby weakening the strength of interaction between Cl and the Au surface and lowering an energy required to detach Cl from the Au surface. This mechanism is in the absence of site competition on the Au surface. In addition, details of the electronic properties of these systems are discussed.

    View details for DOI 10.1021/es400876e

    View details for Web of Science ID 000323013400054

    View details for PubMedID 23805868

  • CO2 Mitigation Potential of Mineral Carbonation with Industrial Alkalinity Sources in the United States ENVIRONMENTAL SCIENCE & TECHNOLOGY Kirchofer, A., Becker, A., Brandt, A., Wilcox, J. 2013; 47 (13): 7548-7554


    The availability of industrial alkalinity sources is investigated to determine their potential for the simultaneous capture and sequestration of CO2 from point-source emissions in the United States. Industrial alkalinity sources investigated include fly ash, cement kiln dust, and iron and steel slag. Their feasibility for mineral carbonation is determined by their relative abundance for CO2 reactivity and their proximity to point-source CO2 emissions. In addition, the available aggregate markets are investigated as possible sinks for mineral carbonation products. We show that in the U.S., industrial alkaline byproducts have the potential to mitigate approximately 7.6 Mt CO2/yr, of which 7.0 Mt CO2/yr are CO2 captured through mineral carbonation and 0.6 Mt CO2/yr are CO2 emissions avoided through reuse as synthetic aggregate (replacing sand and gravel). The emission reductions represent a small share (i.e., 0.1%) of total U.S. CO2 emissions; however, industrial byproducts may represent comparatively low-cost methods for the advancement of mineral carbonation technologies, which may be extended to more abundant yet expensive natural alkalinity sources.

    View details for DOI 10.1021/es4003982

    View details for Web of Science ID 000321521400100

  • Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems INTERNATIONAL JOURNAL OF COAL GEOLOGY Mosher, K., He, J., Liu, Y., Rupp, E., Wilcox, J. 2013; 109: 36-44
  • Slippage and viscosity predictions in carbon micropores and their influence on CO2 and CH4 transport. journal of chemical physics Firouzi, M., Wilcox, J. 2013; 138 (6): 064705-?


    Non-equilibrium molecular dynamics simulations of pure carbon dioxide and methane and their equimolar mixtures have been carried out with an external driving force imposed on carbon slit pores to investigate gas slippage and Klinkenberg effects. Simulations were conducted to determine the effect of pore size and exposure to an external potential on the velocity profile and slip-stick boundary conditions. The simulations indicate that molecule-wall collisions influence the velocity profile, which deviates significantly from the Navier-Stokes hydrodynamic prediction for micro- and mesopores. Also, the shape of the velocity profile is found to be independent of the applied pressure gradient in micropores. The results indicate that the velocity profile is uniform for pore sizes less than 2 nm (micropores) where the transport is mainly due to molecular streaming or Knudsen diffusion and, to a lesser extent, molecular diffusion. As pore sizes increase to 10 nm, parabolic profiles are observed due to the reduced interaction of gas molecules with the pore walls. A 3D pore network, representative of porous carbon-based materials, has been generated atomistically using the Voronoi tessellation method. Simulations have been carried out to determine the effect of the pore structure and modeled viscosity on permeability and Klinkenberg parameters. The use of the bulk-phase viscosity for estimating the permeability of CO(2) in units of Darcy in a 3D micropore network is not an appropriate assumption as it significantly underestimates the CO(2) permeability. On the other hand, since the transport properties of CH(4) are less influenced by the pore walls compared with CO(2), the use of the bulk-phase CH(4) viscosity estimates are a reasonable assumption.

    View details for DOI 10.1063/1.4790658

    View details for PubMedID 23425486

  • DFT Study of Hg Oxidation across Vanadia-Titania SCR Catalyst under Flue Gas Conditions JOURNAL OF PHYSICAL CHEMISTRY C Negreira, A. S., Wilcox, J. 2013; 117 (4): 1761-1772

    View details for DOI 10.1021/jp310668j

    View details for Web of Science ID 000314492400028

  • Molecular Simulation Studies of CO2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications ENVIRONMENTAL SCIENCE & TECHNOLOGY Liu, Y., Wilcox, J. 2013; 47 (1): 95-101


    Effects of oxygen-containing surface functionalities on the adsorption of mixtures including CO(2)/CH(4), CO(2)/N(2), and CO(2)/H(2)O have been investigated in the current work. Together with Bader charge analysis, electronic structure calculations have provided the initial framework comprising both the geometry and corresponding charge information required to carry out statistical-based molecular simulations. The adsorption isotherms and selectivity of CO(2) from CO(2)/N(2), CO(2)/CH(4), and CO(2)/H(2)O gas mixtures were determined by grand canonical Monte Carlo simulations at temperature/pressure conditions relevant to carbon capture and sequestration applications. The interactions between the surfaces with induced polarity and nonpolar/polar molecules have been investigated. It has been observed that, due to the induced polarity of the surface functionalization, the selectivity of CO(2) over CH(4) increases from approximately 2 to higher than 5, and the selectivity of CO(2) over N(2) increases from approximately 5 to 20, especially in the low-pressure regime. However, water vapor will always preferentially adsorb over CO(2) in carbon-based systems containing oxygen functionalized surfaces at conditions relevant to carbon capture application. Molecular simulation results indicate that the surface chemistry in micropores is tunable thereby influencing the selectivity for enhanced uptake of CO(2).

    View details for DOI 10.1021/es3012029

    View details for Web of Science ID 000313220300011

    View details for PubMedID 22747244

  • (In Review) - Adsorption and Membrane-Based Separation Processes for Carbon Capture Annual Review of Chemical and Biomolecular Engineering Wilcox, J., Haghpanah, R., He, J., Lee, K., Rupp, E. 2013
  • (In Press) - CO2 Interactions at the Pore Scale for Sequestration Applications in Depleted Shale Reservoirs International Journal of Coal Geology Rupp, E., Haghpanah, R., Wang, B., Wilcox, J. 2013
  • (In Review) - An XPS Study of Surface Changes on Brominated and Sulfonated Activated Carbon Sorbents During Mercury Capture Fuel Saha, A., Abram, D. N., Kuhl, K. P., Paradis, J., Crawford, J. L., Sasmaz, E., Chang, R., Jaramillo, T., Wilcox, J. 2013
  • (In Press) - Towards a Database of Clay Mineral Model Structures: 1M Illite From a Density Functional Theory Perspective Geochimica et Cosmochimica Acta Geatches, D., Wilcox, J. 2013
  • (In Press) - Molecular Modeling and Pore Characterization of Coal and Gas Shales International Journal of Coal Geology Firouzi, M., Rupp, E., Liu, C. W., Wilcox, J. 2013
  • Molecular simulation of CO2 adsorption in micro- and mesoporous carbons with surface heterogeneity INTERNATIONAL JOURNAL OF COAL GEOLOGY Liu, Y., Wilcox, J. 2012; 104: 83-95
  • Impact of alkalinity sources on the life-cycle energy efficiency of mineral carbonation technologies ENERGY & ENVIRONMENTAL SCIENCE Kirchofer, A., Brandt, A., Krevor, S., Prigiobbe, V., Wilcox, J. 2012; 5 (9): 8631-8641

    View details for DOI 10.1039/c2ee22180b

    View details for Web of Science ID 000307595000022

  • Mercury chemistry on brominated activated carbon FUEL Sasmaz, E., Kirchofer, A., Jew, A. D., Saha, A., Abram, D., Jaramillo, T. F., Wilcox, J. 2012; 99: 188-196
  • Molecular modeling of carbon dioxide transport and storage in porous carbon-based materials MICROPOROUS AND MESOPOROUS MATERIALS Firouzi, M., Wilcox, J. 2012; 158: 195-203
  • Investigation of Adsorption Behavior of Mercury on Au(111) from First Principles ENVIRONMENTAL SCIENCE & TECHNOLOGY Lim, D., Aboud, S., Wilcox, J. 2012; 46 (13): 7260-7266


    The structural and electronic properties of Hg, SO(2), HgS, and HgO adsorption on Au(111) surfaces have been determined using density functional theory with the generalized gradient approximation. The adsorption strength of Hg on Au(111) increases by a factor of 1.3 (from -9.7 to -12.6 kcal/mol) when the number of surface vacancies increases from 0 to 3; however, the adsorption energy decreases with more than three vacancies. In the case of SO(2) adsorption on Au(111), the Au surface atoms are better able to stabilize the SO(2) molecule when they are highly undercoordinated. The SO(2) adsorption stability is enhanced from -0.8 to -9.3 kcal/mol by increasing the number of vacancies from 0 to 14, with the lowest adsorption energy of -10.2 kcal/mol at 8 Au vacancies. Atomic sulfur and oxygen precovered-Au(111) surfaces lower the Hg stability when Hg adsorbs on the top of S and O atoms. However, a cooperative effect between adjacent Hg atoms is observed as the number of S and Hg atoms increases on the perfect Au(111) surface, resulting in an increase in the magnitude of Hg adsorption. Details of the electronic structure properties of the Hg-Au systems are also discussed.

    View details for DOI 10.1021/es300046d

    View details for Web of Science ID 000305876500049

    View details for PubMedID 22631210

  • Mechanisms of the Oxygen Reduction Reaction on Defective Graphene-Supported Pt Nanoparticles from First-Principles JOURNAL OF PHYSICAL CHEMISTRY C Lim, D., Wilcox, J. 2012; 116 (5): 3653-3660

    View details for DOI 10.1021/jp210796e

    View details for Web of Science ID 000299985300056

  • Effects of Surface Heterogeneity on the Adsorption of CO2 in Microporous Carbons ENVIRONMENTAL SCIENCE & TECHNOLOGY Liu, Y., Wilcox, J. 2012; 46 (3): 1940-1947


    Carbon capture combined with utilization and storage has the potential to serve as a near-term option for CO(2) emissions reduction. CO(2) capture by carbon-based sorbents and CO(2) storage in geologic formations such as coal and shale both require a thorough understanding of the CO(2) adsorption properties in microporous carbon-based materials. Complex pore structures for natural organic materials, such as coal and gas shale, in addition to general carbon-based porous materials are modeled as a collection of independent, noninterconnected, functionalized graphitic slit pores with surface heterogeneities. Electronic structure calculations coupled with van der Waals-inclusive corrections have been performed to investigate the electronic properties of functionalized graphitic surfaces. With Bader charge analysis, electronic structure calculations can provide the initial framework comprising both the geometry and corresponding charge information required to carry out statistical modeling. Grand canonical Monte Carlo simulations were carried out to determine the adsorption isotherms for a given adsorbent-adsorbate interaction at temperature/pressure conditions relevant to carbon capture applications to focus on the effect of the surface functionalities. On the basis of the current work, oxygen-containing functional groups were predicted to enhance CO(2) adsorption in microporous carbon materials in the absence of water vapor, and the hydrated graphite was found to hinder CO(2) adsorption.

    View details for DOI 10.1021/es204071g

    View details for Web of Science ID 000299864400083

    View details for PubMedID 22216997

  • Mercury adsorption and oxidation in coal combustion and gasification processes INTERNATIONAL JOURNAL OF COAL GEOLOGY Wilcox, J., Rupp, E., Ying, S. C., Lim, D., Negreira, A. S., Kirchofer, A., Feng, F., Lee, K. 2012; 90: 4-20
  • Facile synthesis of tetrapodal ZnO nanoparticles by modified French process and its photoluminescence JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY Charinpanitkul, T., Nartpochananon, P., Satitpitakun, T., Wilcox, J., Seto, T., Otani, Y. 2012; 18 (1): 469-473
  • Carbon Capture Wilcox, J. Springer Publishing. 2012
  • Economic and energetic analysis of capturing CO2 from ambient air PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA House, K. Z., Baclig, A. C., Ranjan, M., Van Nierop, E. A., Wilcox, J., Herzog, H. J. 2011; 108 (51): 20428-20433


    Capturing carbon dioxide from the atmosphere ("air capture") in an industrial process has been proposed as an option for stabilizing global CO(2) concentrations. Published analyses suggest these air capture systems may cost a few hundred dollars per tonne of CO(2), making it cost competitive with mainstream CO(2) mitigation options like renewable energy, nuclear power, and carbon dioxide capture and storage from large CO(2) emitting point sources. We investigate the thermodynamic efficiencies of commercial separation systems as well as trace gas removal systems to better understand and constrain the energy requirements and costs of these air capture systems. Our empirical analyses of operating commercial processes suggest that the energetic and financial costs of capturing CO(2) from the air are likely to have been underestimated. Specifically, our analysis of existing gas separation systems suggests that, unless air capture significantly outperforms these systems, it is likely to require more than 400 kJ of work per mole of CO(2), requiring it to be powered by CO(2)-neutral power sources in order to be CO(2) negative. We estimate that total system costs of an air capture system will be on the order of $1,000 per tonne of CO(2), based on experience with as-built large-scale trace gas removal systems.

    View details for DOI 10.1073/pnas.1012253108

    View details for Web of Science ID 000298289400040

    View details for PubMedID 22143760

  • DFT-Based Study on Oxygen Adsorption on Defective Graphene-Supported Pt Nanoparticles JOURNAL OF PHYSICAL CHEMISTRY C Lim, D., Wilcox, J. 2011; 115 (46): 22742-22747

    View details for DOI 10.1021/jp205244m

    View details for Web of Science ID 000297001000007

  • Hydrothermal synthesis of titanate nanoparticle/carbon nanotube hybridized material for dye sensitized solar cell application MATERIALS RESEARCH BULLETIN Charinpanitkul, T., Lorturn, P., Ratismith, W., Viriya-empikul, N., Tumcharern, G., Wilcox, J. 2011; 46 (10): 1604-1609
  • Surface Structure and Reactivity of Rhodium Oxide JOURNAL OF PHYSICAL CHEMISTRY C Scherson, Y. D., Aboud, S. J., Wilcox, J., Cantwell, B. J. 2011; 115 (22): 11036-11044

    View details for DOI 10.1021/jp110998e

    View details for Web of Science ID 000291079900016

  • DFT Studies on the Interaction of Defective Graphene-Supported Fe and Al Nanoparticles JOURNAL OF PHYSICAL CHEMISTRY C Lim, D., Negreira, A. S., Wilcox, J. 2011; 115 (18): 8961-8970

    View details for DOI 10.1021/jp2012914

    View details for Web of Science ID 000290127200015

  • Heterogeneous Mercury Reaction Chemistry on Activated Carbon JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION Wilcox, J., Sasmaz, E., Kirchofer, A., Lee, S. 2011; 61 (4): 418-426


    Experimental and theory-based investigations have been carried out on the oxidation and adsorption mechanism of mercury (Hg) on brominated activated carbon (AC). Air containing parts per billion concentrations of Hg was passed over a packed-bed reactor with varying sorbent materials at 140 and 30 degrees C. Through X-ray photoelectron spectroscopy surface characterization studies it was found that Hg adsorption is primarily associated with bromine (Br) on the surface, but that it may be possible for surface-bound oxygen (O) to play a role in determining the stability of adsorbed Hg. In addition to surface characterization experiments, the interaction of Hg with brominated AC was studied using plane-wave density functional theory. Various configurations of hydrogen, O, Br, and Hg on the zigzag edge sites of graphene were investigated, and although Hg-Br complexes were found to be stable on the surface, the most stable configurations found were those with Hg adjacent to O. The Hg-carbon (C) bond length ranged from 2.26 to 2.34 A and is approximately 0.1 A shorter when O is a nearest-neighbor atom rather than a next-nearest neighbor, resulting in increased stability of the given configuration and overall tighter Hg-C binding. Through a density of states analysis, Hg was found to gain electron density in the six p-states after adsorption and was found to donate electron density from the five s-states, thereby leading to an oxidized surface-bound Hg complex.

    View details for DOI 10.3155/1047-3289.61.4.418

    View details for Web of Science ID 000296269200006

    View details for PubMedID 21516937

  • Ab initio-based Mercury Oxidation Kinetics via Bromine at Postcombustion Flue Gas Conditions ENERGY & FUELS Wilcox, J., Okano, T. 2011; 25 (4): 1348-1356

    View details for DOI 10.1021/ef101763r

    View details for Web of Science ID 000289697700003

  • A theoretical study of CO adsorption on FeCo(100) and the effect of alloying SURFACE SCIENCE Rochana, P., Wilcox, J. 2011; 605 (7-8): 681-688
  • Density functional theory investigation of the interaction of water with alpha-Al2O3 and alpha-Fe2O3 (1(1)over-bar02) surfaces: Implications for surface reactivity PHYSICAL REVIEW B Aboud, S., Wilcox, J., Brown, G. E. 2011; 83 (12)
  • Surface reactivity of V2O5(001): Effects of vacancies, protonation, hydroxylation, and chlorination PHYSICAL REVIEW B Negreira, A. S., Aboud, S., Wilcox, J. 2011; 83 (4)
  • CO2 Adsorption on Carbon Models of Organic Constituents of Gas Shale and Coal ENVIRONMENTAL SCIENCE & TECHNOLOGY Liu, Y., Wilcox, J. 2011; 45 (2): 809-814


    Imperfections of the organic matrix in coal and gas shales are modeled using defective and defect-free graphene surfaces to represent the structural heterogeneity and related chemical nature of these complex systems. Based upon previous experimental investigations that have validated the stability and existence of defect sites in graphene, plane-wave electronic density functional theory (DFT) calculations have been performed to investigate the mechanisms of CO(2) adsorption. The interactions of CO(2) with different surfaces have been compared, and the physisorption energy of CO(2) on the defective graphene adsorption site with one carbon atom missing (monovacancy) is approximately 4 times as strong as that on a perfect defect-free graphene surface, specifically, with a physisorption energy of ?210 meV on the monovacancy site compared to ?50 meV on a perfect graphene surface. The energy associated with the chemisorption of CO(2) on the monovacancy site is substantially stronger at ?1.72 eV. Bader charge, density of states, and vibrational frequency estimations were also carried out and the results indicate that the CO(2) molecule binds to the surface becoming more stable upon physisorption onto the monovacancy site followed by the original C?O bonds weakening upon CO(2) chemisorption onto the vacancy site.

    View details for DOI 10.1021/es102700c

    View details for Web of Science ID 000286090500072

    View details for PubMedID 21142064

  • A kinetic investigation of unimolecular reactions involving trace metals at post-combustion flue gas conditions ENVIRONMENTAL CHEMISTRY Wilcox, J. 2011; 8 (2): 207-212

    View details for DOI 10.1071/EN11001

    View details for Web of Science ID 000290107100012

  • Direct Air Capture of CO2 with Chemicals A Technology Assessment by the APS Panel on Public Affairs Socolow, R., Desmond, M., Aines, R., Blackstock, J., Bolland, O., Kaarsberg, T., Lewis, N., Mazzotti, M., Pfeffer, A., Sawyer, K., Siirola, J., Smit, B., Wilcox, J. 2011
  • Investigation of and H2S Adsorption on Niobium- and Copper-Doped Palladium Surfaces JOURNAL OF PHYSICAL CHEMISTRY B Ozdogan, E., Wilcox, J. 2010; 114 (40): 12851-12858


    Alloying or doping Pd may be an option for overcoming sulfur poisoning. The current investigation probes the mechanism associated with sulfur binding to determine if Nb and Cu are appropriate doping metals. In this study, the effect of doping Pd with Cu or Nb on the binding strength of H(2) and H(2)S was investigated using plane-wave density functional theory-based electronic structure calculations to determine mechanisms of adsorption. Results of this work indicate that for pure Pd and Pd-doped surfaces, H(2) dissociates with the H atoms most stable on the fcc-fcc site. The overall d-band centers calculated for H(2) adsorption at the fcc-fcc site for the pure and doped-Pd surfaces indicate that the H(2) adsorption strength trend is Pd > Cu > Nb. Regarding H(2)S adsorption on Pd and Pd-doped surfaces, it was found that Cu has a lower affinity for H(2)S compared to Pd and Nb. The calculation of the local density of states of the s-, p-, and d-orbitals of the adsorbate-surface complex reveals an increase in the occupation of s-and p-states of the adsorbate and d-states of the dopant metals upon adsorption. In addition, the H(2)S binding trend is found to be Cu < Pd < Nb, with the doped-Cu surfaces exhibiting the weakest binding and doped-Nb surfaces the strongest binding. Geometry comparisons of each H(2)S-adsorbed complex shows that the hydrogen atoms are located closest to the surface in the case of Nb, indicating that the strong H-surface interaction leads to the enhanced adsorption behavior, rather than the S-surface interaction; in fact, the sulfur atom is located furthest from the surface doped with Nb.

    View details for DOI 10.1021/jp105469e

    View details for Web of Science ID 000282546200011

    View details for PubMedID 20845969

  • Mercury capture by native fly ash carbons in coal-fired power plants PROGRESS IN ENERGY AND COMBUSTION SCIENCE Hower, J. C., Senior, C. L., Suuberg, E. M., Hurt, R. H., Wilcox, J. L., Olson, E. S. 2010; 36 (4): 510-529
  • A Density Functional Theory Study of the Charge State of Hydrogen in Metal Hydrides JOURNAL OF PHYSICAL CHEMISTRY C Aboud, S., Wilcox, J. 2010; 114 (24): 10978-10985

    View details for DOI 10.1021/jp911811r

    View details for Web of Science ID 000278845300042

  • Understanding mercury binding on activated carbon CARBON Padak, B., Wilcox, J. 2009; 47 (12): 2855-2864
  • A Kinetic Investigation of High-Temperature Mercury Oxidation by Chlorine JOURNAL OF PHYSICAL CHEMISTRY A Wilcox, J. 2009; 113 (24): 6633-6639


    First-stage mercury oxidation reactions typical of coal combustion flue gases were investigated. The present study is a determination of the kinetic and thermodynamic parameters of the bimolecular reactions, Hg + Cl(2) <--> HgCl + Cl, Hg + HCl <--> HgCl + H, and Hg + HOCl <--> HgCl + OH, at the B3LYP/RCEP60 VDZ level of theory over a temperature range of 298.15 to 2000 K at atmospheric pressure. Conventional transition state theory was used to predict the forward and reverse rate constants for each reaction and ab initio based equilibrium constant expressions were calculated as a function of temperature. Reasonable agreement was achieved between the calculated equilibrium constants and the available experimental values.

    View details for DOI 10.1021/jp901050d

    View details for Web of Science ID 000266930100016

    View details for PubMedID 19469508

  • Hg Binding on Pd Binary Alloys and Overlays JOURNAL OF PHYSICAL CHEMISTRY C Sasmaz, E., Aboud, S., Wilcox, J. 2009; 113 (18): 7813-7820

    View details for DOI 10.1021/jp8112478

    View details for Web of Science ID 000265687600051

  • Mercury Species and SO2 Adsorption on CaO(100) JOURNAL OF PHYSICAL CHEMISTRY C Sasmaz, E., Wilcox, J. 2008; 112 (42): 16484-16490

    View details for DOI 10.1021/jp801250h

    View details for Web of Science ID 000260129400054

  • Mercury adsorption on PdAu, PdAg and PdCu alloys Aboud, S., Sasmaz, E., Wilcox, J. TAYLOR & FRANCIS LTD. 2008: 205-215
  • Theoretical Predictions of Arsenic and Selenium Species Under Atmospheric Conditions Atmospheric Environment Monahan-Pendergast, M. T., Przybylek, M., Lindblad, M., Wilcox, J. 2008; 42 (10): 2349-2357
  • Integrating Process Safety with Molecular Modeling-Based Risk Assessment of Chemicals within the REACH Regulatory Framework: Benefits and Future Challenges Journal of Hazardous Materials Lewis, A., Kazantzis, N., Fishtik, I., Wilcox, J. 2007; 142 (3): 592
  • A Theoretical Study of the Kinetics of the Reactions Se + O2 => SeO + O and As + HCl => AsCl + H Journal of Physical Chemistry A Urban, D., Wilcox, J. 2006; 110 (28): 8797-8801
  • Incorporating Computational Chemistry into the Chemical Engineering Curriculum Chemical Engineering Education Wilcox, J. 2006; 40 (1): 1
  • Solubility of Hydrogen in PdAg and PdAu Binary Alloys Using Density Functional Theory Journal of Physical Chemistry B Sonwane, S., Wilcox, J., Ma, Y. H. 2006; 110 (48): 24549
  • Mercury Adsorption on Activated Carbon Environmental Progress, quarterly publication of AIChE Padak, B., Brunetti, M., Lewis, A., Wilcox, J. 2006; 25 (4): 319
  • A Theoretical Study of Properties and Reactions Involving Arsenic and Selenium Compounds Present in Coal Combustion Flue Gases Journal of Physical Chemistry A Urban, D., Wilcox, J. 2006; 110 (17): 5847-5852
  • Achieving Optimum Hydrogen Permeability in PdAg and PdAu Alloys Journal of Chemical Physics Sonwane, S., Wilcox, J., Ma, Y. H. 2006; 125 (18): 184714
  • The Effect of Stoichiometry on Ab Initio-based Thermochemistry Predictions Chemical Physics Letters Fishtik, I., Urban, D., Wilcox, J. 2005; 417: 185-189
  • Correction and Improvement of Mercury Speciation Kinetics Estimates from Quantum Chemical Calculations Journal of Molecular Structure: Theochem Wilcox, J., Blowers, P. 2004; 674: 275-278
  • Evaluation of Basis Sets and Theoretical Methods for Estimating Rate Constants of Mercury Oxidation Reactions Involving Chlorine Fuel Processing Technology Wilcox, J., Marsden, D. J., Blowers, P. 2004; 85: 391-400
  • Decomposition of Mercuric Chloride and Application to Combustion Flue Gases Environmental Chemistry Wilcox, J., Blowers, P. 2004: 1-6
  • Theoretically predicted rate constants for mercury oxidation by hydrogen chloride in coal combustion flue gases Environmental Science & Technology Wilcox, J., Robles, J., Marsden, D. J., Blowers, P. 2003; 37: 4199-4204