Publications


Carbon Capture and Storage


Wilcox, J. Carbon Capture, 2012, Springer Publishing


R Holmes, H Aljamaan, V Vishal, J Wilcox, A R Kovscek: Idealized Shale Sorption Isotherm Measurements To Determine Pore Capacity, Pore Size Distribution, and Surface Area, Energy & Fuels 33, 665-676 (2019)

M Yuan, H Teichgraeber, J Wilcox, A R Brandt: Design and operations optimization of membrane-based flexible carbon capture, International Journal of Greenhouse Gas Control 84, 154-163 (2019)

N MacDowell, C Adjiman, E Anthony, A Bardow, A Boston, SF Brown, M Bui, P Fennell, S Fuss, A GAlindo, L Hackett, J Hallett, HJ Herzog, J Kemper, S Krevor, G Maitland, M Matuszewski, I Metcalfe, C Petit, G Puxty, J Reimer, D Reiner, E Rubin, S Scott, N Shah, B Smit, J Trusler, P Webley, J Wilcox, Carbon capture and storage (CCS): The way forward, Energy and Environmental Science (2018)

Simona Liguori, Jennifer Wilcox: Design Considerations for Postcombustion CO2 Capture With Membranes, Current Trends and Future Developments on (Bio-) Membranes (2018)

P Bains, P Psarras, J Wilcox, CO2 capture from the industry sector, Progress in Energy and Combustion Science 63, 146-172 (2017)

Yuan, M., S. Liguori, K. Lee, D.G. Van Campen, M.F. Toney, J. Wilcox, Vanadium As a Potential Membrane Material for Carbon Capture: Effects of Minor Flue Gas Species, Environ. Sci. Technol., 51, 11459-11467 (2017)

PC Psarras, S Comello, P Bains, P Charoensawadpong, S Reichelstein, J Wilcox, Carbon capture and utilization in the industrial sector, Environ. Sci. Technol., 51 (19), 11440-11449 (2017)

A Kirchofer, M Firouzi, P Psarras, J Wilcox, Modeling CO2 Transport and Sorption in Carbon Slit Pores, The Journal of Physical Chemistry C 121 (38), 21018-21028 (2017)

P Psarras, H Krutka, M Fajardy, Z Zhang, S Liguori, NM Dowell, J Wilcox, Slicing the pie: how big could carbon dioxide removal be?, Wiley Interdisciplinary Reviews: Energy and Environment 6 (5), e253 (2017)

R Holmes, EC Rupp, V Vishal, J Wilcox, Selection of shale preparation protocol and outgas procedures for applications in low-pressure analysis, Energy & Fuels 31 (9), 9043-9051 (2017)

P Psarras, R Holmes, V Vishal, J Wilcox, Methane and CO2 Adsorption Capacities of Kerogen in the Eagle Ford Shale from Molecular Simulation, Accounts of chemical research 50 (8), 1818-1828 (2017)

Wilcox, J., P.C. Psarras, S. Liguori, Assessment of Reasonable Opportunities for Direct Air Capture, Env. Res. Lett., 12, 065001 (2017)

Psarras, P., J. He, J. Wilcox, Effect of Water on the CO2 Adsorption Capacity of Amine-Functionalized Carbon Sorbents, Ind. Eng. Chem. Res., 56, 6317-6325 (2017)

Aljama, H., J. Wilcox, Microscopic Diffusion of CO2 in Clay Nanopores, Chem. Phys. Lett., 677, 162-166 (2017)

Hamza Aljamaan, Randall Holmes, Vikram Vishal, Reza Haghpanah, Jennifer Wilcox, and Anthony R. Kovscek, CO2 Storage and Flow Capacity Measurements on Idealized Shales from Dynamic Breakthrough Experiments, Energy & Fuels, 677, 162-166 (2017)

Lee K., C.-F. de Lannoy, S. Liguori, J. Wilcox, Thermochemical Analysis of Molybdenum Thin Films on Porous Alumina, Langmuir, in press (2016)

Psarras, P.C., J. He, J. Wilcox, Molecular Simulations of Nitrogen-Doped Hierarchical Carbon Adsorbents for Post-Combustion CO2 Capture, Phys. Chem. Chem. Phys., 18, 28747-28758 (2016)

He, J., J.W.F. To, P.C. Psarras, H. Yan, T. Atkinson, R.T. Holmes, D. Nordlund, Z. Bao, J. Wilcox, Tunable Polyaniline-Based Porous Carbon with Ultrahigh Surface Area for CO2 Capture at Elevated Pressure, Adv. Energy Mater., 6, 1502491 (2016)

To, J.W.F., J. He, J. Mei, R. Haghpanah, Z. Chen, T. Kurosawa, S. Chen, W.-G. Bae, L. Pan, J.B.-H. Tok, J. Wilcox, Z. Bao, Hierarchical N‐Doped Carbon as CO2 Adsorbent with High CO2 Selectivity from Rationally Designed Polypyrrole Precursor, J. Am. Chem. Soc. 138, 1001-1009 (2016)

To, J.W.F., Z. Chen, H. Yao, J. He, K. Kim, H.-H. Chou, L. Pan, J. Wilcox, Y. Cui, Z. Bao, Ultrahigh Surface Area Three-Dimensional Porous Graphitic Carbon from Conjugated Polymeric Molecular Framework, ACS Cent. Sci., 1(2), 68-76 (2015)

Bao, Z., J. To, J. He, J. Wilcox, J. Mei, Microporous/Mesoporous Carbon, US Patent App. 14/701,322 (2015)

He, J., J. To, J. Mei, Z. Bao, J. Wilcox, Facile Synthesis of Nitrogen-Doped Porous Carbon for Selective CO2 Capture, Energy Procedia, 63, 2144-2151 (2014)

Wilcox, J., Grand Challenges in Advanced Fossil Fuel Technologies, Front. Energy Res., 2, 47 (2014)

Wilcox, J., T.D.P. Stack, Z. Bao, B. Gary, J. He, J. To, Sorbents for Carbon Dioxide Capture, US Patent App. 14/213,859 (2014)

Yuan, M., K. Narakornpijit, R. Haghpanah, J. Wilcox, Consideration of a Nitrogen-selective Membrane for Postcombustion Carbon Capture through Process Modeling and Optimization, J. Membr. Sci., 465, 177-184 (2014)

Firouzi, M., K. Alnoaimi, A. Kovscek, J. Wilcox, Klinkenberg effect on predicting and measuring helium permeability in gas shales, Int. J. Coal Geol., 123, 62-68 (2014)

Brandt, A., G.A. Heath, E.A. Kort, F. O'Sullivan, G. Petron, S.M. Jordaan, P. Tans, J. Wilcox, A. Gopstein, D. Arent, S. Wofsy, N.J. Brown, R. Bradley, G.D. Stucky, D. Eardley, R. Harriss, Methane Leakage from North American Natural Gas Systems, Science, Policy Forum, 343(6172), 733-735 (2014)

Firouzi, M., E. Rupp, C.W. Liu, J. Wilcox, Molecular simulation and experimental characterization of the nanoporous structures of coal and gas shale, Int. J. Coal. Geol., 121, 123-128 (2014)

Wilcox, J., R. Haghpanah, E. Rupp, J. He, K. Lee, Advancing Adsorption and Membrane Separation Processes for the Gigaton Carbon Capture Challenge, Annu. Rev. Chem. and Biomol. Eng., 5, 479-505 (2014)

Rochana, P., K. Lee, J. Wilcox, Nitrogen Adsorption, Dissociation, and Subsurface Diffusion on Vanadium (110) Surface: A DFT Study for the Nitrogen-Selective Catalytic Membrane Application, J. Phys. Chem. C., 118(8), 4238-4249 (2014)

Wilcox, J., P. Rochana, A. Kirchofer, G. Glatz, J. He, Revisiting Film Theory to Consider Approaches for Enhanced Solvent-Process Design for Carbon Capture, Energy Environ. Sci., 7(5), 1769-1785 (2014)

Liu, Y., J. Wilcox, Molecular Simulation Studies of CO2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications, Environ. Sci. Technol., 47(1), 95-101 (2013) (Invited to a special issue titled, "Environmental and Geochemical Aspects of Carbon Sequestration")

Firouzi, M., J. Wilcox, Slippage and Viscosity Predictions in Carbon Micropores and their Influence on CO2 and CH4 Transport, J. Chem. Phys. 138, 064705 (2013)

Mosher, K., J. He, Y. Liu, E. Rupp, J. Wilcox, Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems, Int. J. Coal. Geol. 109-110, 36-44 (2013)

Liu, Y., J. Wilcox, Molecular Simulation Studies of CO2 Adsorption from CO2/N2, CO2/CH4, and CO2/H2O Mixtures by Carbon for CCS Applications, Environ. Sci. Technol. 47(1), 95-101 (2012) (Invited to a special issue titled, "Environmental and Geochemical Aspects of Carbon Sequestration")

Liu, Y., J. Wilcox, Molecular Simulation of CO2 Adsorption in Micro- and Mesoporous Carbons with Surface Heterogeneity, Int. J. Coal Geol., 104, 83-95 (2012)

Firouzi, M., J. Wilcox, Molecular modeling of carbon dioxide transport and storage in porous carbon-based materials, Micropor. Mesopor. Mat., 158, 195-203 (2012)

Liu, Y., J. Wilcox, Effects of Surface Heterogeneity on the Adsorption of CO2 in Microporous Carbons, Environ. Sci. Technol., 46, 1940-1947 (2012)

House, K.Z., A.C. Baclig, M. Ranjan, E.A. van Nierop, J. Wilcox, H.J. Herzog, An Economic and Energetic Analysis of Capturing CO2 from the Air, Proc. Nat. Acad. Sci., 108, 51, 20428-20433 (2011)

Liu, Y., J. Wilcox, CO2 Adsorption on Carbon Models of Organic Constituents of Gas Shale and Coal, Environ. Sci. Technol., 45, 809-814 (2011)

Wilcox, J., Nitrogen-Permeable Membranes and Uses Thereof, US 8,440,000 B2 (2013)

Rochana, P. and J. Wilcox, A theoretical study of CO adsorption on FeCo(100) and the effect of alloying, Surf. Sci., 605, 681-688 (2011)

Socolow, R., M. Desmond, R. Aines, J. Blackstock, O. Bolland, T. Kaarsberg, N. Lewis, M. Mazzotti, A. Pfeffer, K. Sawyer, J. Siirola, B. Smit, and J. Wilcox, Direct Air Capture of CO2 with Chemicals, A Technology Assessment by the APS Panel on Public Affairs, (2011)


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Mineral Carbonation


C M Woodall, N McQueen, H Pilorge, J Wilcox, Utilization of Mineral Carbonation Products: Current State and Potential, Greenhouse Gases Science and Technology (2019)

P B Kelemen, S M Benson, H Pilorge, P C Psarras, J Wilcox, An Overview of the Status and Challenges of CO2 Storage in Minerals and Geological Formations, Frontiers in Climate Negative Emission Technologies (2019)

P.B. Kelemen, R. Aines, E. Bennett, S.M. Benson, E. Carter, J.A. Coggon, J.C. de Obeso, O. Evans, G. Gadikota, G.M. Dipple, M. Godard, M. Harris, J.A. Higgins, K.T.M. Johnson, F. Kourim, R. Lafay, S. Lambart, C.E. Manning, J.M. Matter, K. Michibayashi, T. Morishita, J. Noël, K. Okazaki, P. Renforth, B. Robinson, H. Savage, R. Skarbek, M.W. Spiegelman, E. Takazawa, D. Teagle, J.L. Urai, J. Wilcox, In Situ Carbon Mineralization in Ultramafic Rocks: Natural Processes and Possible Engineered Methods, Energy Procedia, 146, 92-102 (2018)

Kirchofer, A., A. Becker, A. Brandt, J. Wilcox, CO2 Mitigation Potential of Mineral Carbonation with Industrial Alkalinity Sources in the U.S., Environ. Sci. Technol., 47(13), 7548-7554 (2013)

Kirchofer, A., A. Brandt, S. Krevor, V. Prigiobbe, J. Wilcox, Impact of alkalinity sources on the life-cycle energy efficiency of mineral carbonation technologies, Energy Environ. Sci., 5, 8631 (2012)


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Negative Emissions Technologies


P Renforth, J Wilcox, Specialty Grand Challenge: Negative Emission Technologies, Frontiers in Climate Negative Emission Technologies (2019)

S. Fuss, W.F. Lamb, M.W. Callaghan, J.Hilaire, F. Creutzig, T. Amann, T. Beringer, W.O. Garcia, J. Hartmann, T. Khanna, G. Luderer, G.F. Nemet, J. Rogelj, P. Smith, J.L. Vicente Vicente, J. Wilcox, M.M. Zamora Dominguez, J.C. Minx, Negative emissions—Part 2: Costs, potentials and side effects, Environmental Research Letters, 13, 063002 (2018)

J.C. Minx, W.F. Lamb, M.W. Callaghan, S. Fuss, J.Hilaire, F. Creutzig, T. Amann, T. Beringer, W.O. Garcia, J. Hartmann, T. Khanna, G. Luderer, G.F. Nemet, J. Rogelj, P. Smith, J.L. Vicente Vicente, J. Wilcox, M.M. Zamora Dominguez, Negative emissions—Part 1: Research landscape and synthesis, Environmental Research Letters, 13, 063001 (2018)


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Hydrogen Production and Storage


M Yuan, K Lee, D G Van Campen, S Liguori, M F Toney, J Wilcox, Hydrogen Purification in Palladium-Based Membranes: An Operando X-ray Diffraction Study, Ind Eng Chem Res 58, 926-934 (2019)

P Psarras, R Anderson, D A Gomez-Gualdron, J Wilcox, Material Consequences of Hydrogen Dissolution in Palladium Alloys Observed from First Principles, The Journal of Physical Chemistry C, 123(36), 22158-22171 (2019)

B. Anzelmo, J. Wilcox, S. Liguori, Hydrogen Production via Natural Gas Steam Reforming in a Pd-Au membrane reactor. Investigation of reaction temperature and GHSV effects and long-term stability, Journal of Membrane Science, 565, 25-32 (2018)

B Anzelmo, S Liguori, I Mardilovich, A Iulianelli, YH Ma, J Wilcox, A Basile, Fabrication & performance study of a palladium on alumina supported membrane reactor: Natural gas steam reforming, a case study, Int. Journal of Hydrogen Energy, 43 (15), 7713-7721 (2018)

TF Fuerst, EP Petsalis, STB Lundin, J Wilcox, JD Way, CA Wolden, Experimental and Theoretical Insights into the Potential of V2O3 Surface Coatings for Hydrogen Permeable Vanadium Membranes, The Journal of Physical Chemistry C 122 (6), 3488-3496 (2018)

B. Anzelmo, J. Wilcox, S. Liguori, Hydrogen Production via Natural Gas Steam Reforming in a Pd-Au membrane reactor. Comparison between Methane and Natural Gas Steam Reforming Reactions, Journal of Membrane Science, 568, 113-120 (2018)

B. Anzelmo, S. Liguori, I. Mardilovich, A. Iulianelli, Y.-H. Ma, J. Wilcox, A. Basile, "Fabrication & performance study of a palladium on alumina supported membrane reactor: Natural gas steam reforming, a case study", International Journal of Hydrogen Energy, , (2017)

Anzelmo, B., J. Wilcox, S. Liguori, Natural Gas Steam Reforming Reaction at Low Temperature and Pressure Conditions for Hydrogen Production via Pd/PSS Membrane Reactor, J. Membr. Sci., 522, 343-350 (2017)

Iulianelli, A., S. Liguori, J. Wilcox, A. Basile, Advances on Methane Steam Reforming to Produce Hydrogen through Membrane Reactors Technology: A Review, Catal. Rev.: Sci. Eng., 58(1), 1-35 (2015)

Lee, K., M. Yuan, J. Wilcox, Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations, J. Phys. Chem. C, 119(34), 19642-19653 (2015)

Ozdogan, E. and J. Wilcox, Investigation of H2 and H2S Adsorption on Niobium- and Copper-Doped Palladium Surfaces, J. Phys. Chem. B, 114, 12851-12858 (2010)

Aboud, S., J. Wilcox, A Density Functional Theory Study of the Charge State of Hydrogen in Metal Hydrides, J. Phys. Chem. C 10978, 114, 10978-10985 (2010)

Sonwane, S., J. Wilcox, and Y.H. Ma, Achieving Optimum Hydrogen Permeability in PdAg and PdAu Alloys, J. Chem. Phys., 125(18), 184714, (2006)

Sonwane, S., J. Wilcox, and Y.H. Ma, Solubility of Hydrogen in PdAg and PdAu Binary Alloys Using Density Functional Theory, J. Phys. Chem. B, 110(48), 24549, (2006)


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Ammonia Production


P Psarras, R Anderson, J. Wilcox, D A Gomez-Gualdron, Dissociation, Dissolution and Diffusion of Nitrogen on VFe and VCr Alloy Membranes Studied by First Principles, The Journal of PHysical Chemistry C (2019)

S Liguori, K Lee, J Wilcox, Innovative N2-selective metallic membranes for the potential use of CO2 capture, Journal of Membrane Science, 585, 52-59 (2019)

P.E. King, J. Wilcox, Nitrogen extraction from a gaseous carbon dioxide reactant stream, US Patent App. 15/638,385 (2018)

J Wilcox, S Liguori, Ammonia synthesis using a catalytic nitrogen-selective membrane, US Patent App. 15/707,007 (2018)


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Trace Metal Capture


Mercury

J.E.Jung, S. Liguori, A.D. Jew, G.E. Brown Jr, J. Wilcox, “Theoretical and experimental investigations of mercury adsorption on hematite surfaces”, Journal of the Air & Waste Management Association, (2017), in press, DOI: 10.1080/10962247.2017.136236

SS Lee, J Wilcox, “Behavior of mercury emitted from the combustion of coal and dried sewage sludge: The effect of unburned carbon, Cl, Cu and Fe”, Fuel 203, 749-756 (2017)

J.E.Jung, S. Liguori, A.D. Jew, G.E. Brown Jr, J. Wilcox, “Theoretical and experimental investigations of mercury adsorption on hematite surfaces”, Journal of the Air & Waste Management Association, (2017), in press, DOI: 10.1080/10962247.2017.136236

Jung, J.-E., D.L. Geatches, K. Lee, S. Aboud, G.E. Brown, J. Wilcox, First-Principles Investigation of Mercury Adsorption on the α-Fe2O3 (1102) Surface, J. Phys. Chem. C, 119(47), 26512-26518 (2015)

Jew, A.D., E.C. Rupp, D.L. Geatches, J.-E. Jung, G. Farfan, L. Bahet, J.C. Hower, G.E. Brown Jr, J. Wilcox, Mercury Interaction with the Fine Fraction of Coal-Combustion Fly Ash in a Simulated Coal Power Plant Flue Gas Stream, Energy Fuels, 29(9), 6025-6038 (2015)

Negreira, A.S., J. Wilcox, Uncertainty Analysis of the Mercury Oxidation over a Standard SCR Catalyst through a Lab-Scale Kinetic Study, Energy Fuels, 29(1), 369-376 (2014)

Wilcox, J., Atomistic-Level Models, in Mercury Control: for Coal-Derived Gas Streams, E. J. Granite, H. W. Pennline, C. Senior, Eds. (2014), pp. 389-412.

Negreira, A.S., J. Wilcox, Role of WO3 in the Hg Oxidation Across the V2O5-WO3-TiO2 SCR Catalyst: A DFT Study, J. Phys. Chem. C, 117(46), 24397-24406 (2014)

Rupp, E., J. Wilcox, Mercury chemistry of brominated activated carbons – Packed-bed breakthrough experiments, Fuel, 117, 351-353 (2014)

Saha, A., D.N. Abram, K.P. Kuhl, J. Paradis, J.L. Crawford, E. Sasmaz, R. Chang, T. Jaramillo, J. Wilcox, An X-ray Photoelectron Spectroscopy Study of Surface Changes on Brominated and Sulfur-Treated Activated Carbon Sorbents During Mercury Capture: Performance of Pellet versus Fiber Sorbents, Environ. Sci. Tech., 47(23), 13695-13701 (2013)

Lim, D.-H., J. Wilcox, Heterogeneous Mercury Oxidation on Au(111), Environ. Sci. Technol., 47(15), 8515-8522 (2013)

Negreira, A.S., J. Wilcox, DFT Study of Hg Oxidation Across Vanadia-Titania SCR catalyst Under Flue Gas Conditions, J. Phys. Chem. C, 117, 1761-1772 (2013)

Lim, D.-H., S. Aboud, J. Wilcox, Investigation of adsorption behavior of mercury on Au(111) from first principles, Environ. Sci. Technol., 46(13), 7260-7266 (2012)

Sasmaz, E., A. Kirchofer, A.D. Jew, A. Saha, D.N. Abram, T.F. Jaramillo, J. Wilcox, Mercury Chemistry on Brominated Activated Carbon, Fuel, 99, 188-196 (2012)

Wilcox, J., E. Rupp, S.C. Ying, D.H. Lim, A.S. Negreira, A. Kirchofer, F. Feng, K. Lee, Mercury adsorption and oxidation in coal combustion and gasification processes, invited review to International Journal of Coal Geology, 90-91, 4-20 (2012)

Wilcox, J., A Kinetic Investigation of Unimolecular Reactions Involving Trace Metals at Postcombustion Flue Gas Conditions, Environ. Chem., 8, 1-6 (2011)

Wilcox, J., E. Sasmaz, A. Kirchofer, S.-S. Lee, Heterogeneous Mercury Reaction Chemistry on Activated Carbon, J. Air & Waste Manage. Assoc., 61, 395-403 (2011)

Wilcox, J. and T. Okano, Ab initio-based Mercury Oxidation Kinetics via Bromine at Postcombustion Flue Gas Conditions, Energy & Fuels, 25(4), 1348-1356 (2011)

Negreira, A.S., S. Aboud, J. Wilcox, Surface reactivity of V2O5(001): Effects of vacancies, protonation, hydroxylation, and chlorination, Phys. Rev. B 83, 045423 (2011)

Hower, J.C., C.L. Senior, E.M. Suuburg, R.H. Hurt, J. Wilcox, E.S. Olson, Mercury capture by native fly ash carbons in coal-fired power plants, invited review to Prog. Energy and Combust. Sci., 36, 510-529 (2010)

Padak, B., J. Wilcox, Understanding Mercury Binding on Activated Carbon, Carbon, 47(12), 2855-2864, (2009)

Sasmaz, E., S. Aboud, J. Wilcox, Hg Binding on Pd Binary Alloys and Overlays, J. Phys. Chem. C, 113(18), 7813-7820, (2009)

Wilcox, J., A Kinetic Investigation of High-Temperature Mercury Oxidation by Chlorine, J. Phys. Chem. A, 113, 6633-6639, (2009)

Sasmaz, E., J. Wilcox, Mercury Species and SO2 Adsorption on CaO(100), J. Phys. Chem. C., 112(42), 16484-16490, (2008)

Aboud, S., E. Sasmaz, and J. Wilcox, Mercury Adsorption on PdAu, PdAg, and PdCu Alloys, Main Group Chemistry, 7(3), 205, (2008)

Padak, B., M. Brunetti, A. Lewis, and J. Wilcox, Mercury Adsorption on Activated Carbon, Environmental Progress, quarterly publication of AIChE, 25(4), 319, (2006)

Wilcox, J., D.C.J. Marsden and P. Blowers, Evaluation of Basis Sets and Theoretical Methods for Estimating Rate Constants of Mercury Oxidation Reactions Involving Chlorine, Fuel Proc. Technol. 85, 391-400, (2004)

Wilcox, J., P. Blowers, Some comments on 'A study on the reaction mechanism and kinetic of mercury oxidation by chlorine species'[J. Mol. Struct. (Theochem) 625 (2003) 277], J. Mol. Struct. (Theochem), 674, 275-278, (2004)

Wilcox, J., J. Robles, D.C.J. Marsden, and P. Blowers, Theoretically predicted rate constants for mercury oxidation by hydrogen chloride in coal combustion flue gases, Environ. Sci. Technol. 37(18), 4199-4204, (2003)


Arsenic and Selenium

Monahan-Pendergast, M.T., M. Przybylek, M. Lindblad, and J. Wilcox, Theoretical Predictions of Arsenic and Selenium Species Under Atmospheric Conditions, Atmospheric Environment, 42(10), 2349-2357, (2008)

Urban, D. and J. Wilcox, A Theoretical Study of Properties and Reactions Involving Arsenic and Selenium Compounds Present in Coal Combustion Flue Gases, J. Phys. Chem. A, 110(17), 5847-5852, (2006)

Urban, D.R. and J. Wilcox, Theoretical Study of the Kinetics of the Reactions Se + O2 → SeO + O and As + HCl → AsCl + H, J. Phys. Chem. A, 110, 8797-8801, (2006)


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Surface Chemistry and Catalysis


John W. F. To, Jia Wei Desmond Ng, Samira Siahrostami, Ai Leen Koh, Yangjin Lee, Zhihua Chen, Kara D. Fong, Shucheng Chen, Jiajun He, Won-Gyu Bae, Jennifer Wilcox, Hu Young Jeong, Kwanpyo Kim, Felix Studt, ens K. Norskov, Thomas F. Jaramillo, Zhenan Bao, "High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration", Nano Res. (2017) 10: 1163.

K. Lee, C.F. de Lannoy, S. Liguori, J. Wilcox, "Thermochemical Analysis of Molybdenum Thin Films on Porous Alumina", (2017), in press, Languimir, DOI: 10.1021/acs.langmuir.6b04149

K. Lee, S. Liguori, P. Psarras, J. Wilcox, "Theoretical Study of Nitrogen Absorption in Metals", (2017), in press, Journal of Physical Chemistry C, DOI: 10.1021/acs.jpcc.7b05315

Psarras P.C., J. Wilcox, D.W. Ball, Effect of Ag and Pd Promotion on CH4 Selectivity in Fe(100) Fischer–Tröpsch Catalysis, Phys. Chem. Chem. Phys., 19, 5495-5503 (2017)

Geatches D.L., S. Metz, D.N. Mueller, J. Wilcox, An Ab initio Characterization of the Electronic Structure of LaCoxFe1 − xO3 for x≤0.5, Phys. Status Solidi B, 253, 1673-1687 (2016)

Wilcox, J., B. Wang, E. Rupp, R. Taggart, H. Hsu-Kim, M.L. Oliveira, C.M. Cutruneo, S.R. Taffarel, L.F. Silva, S.D. Hopps, Observations and Assessment of Fly Ashes from High-Sulfur Bituminous Coals and Blends of High-Sulfur Bituminous and Subbituminous Coals: Environmental Processes Recorded at the Macro- and Nanometer Scale, Energy Fuels, 29(11), 7168-7177 (2015)

Zhou, M., L. Cai, M. Bajdich, M. García-Melchor, H. Li, J. He, J. Wilcox, W. Wu, A. Vojvodic, X. Zheng, Enhancing Catalytic CO Oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+, ACS Catal., 5(8), 4485-4491 (2015)

Greathouse, J.A., D.L. Geatches, D.Q. Pike, H.C. Greenwell, C.T. Johnston, J. Wilcox, R.T. Cygan, Methylene Blue Adsorption on the Basal Surfaces of Kaolinite: Structure and Thermodynamics from Quantum and Classical Molecular Simulation, Clays Clay Miner., 63(3), 185-198 (2015)

Geatches, D., D. McCarty, J. Wilcox, Ab Initio Investigations of Dioctahedral Interlayer-Deficient Mica: Modeling Particles of Illite Found within Gas Shale, Am. Mineral., 99(10), 1962-1972 (2014)

Geatches, D.L., J. Wilcox, Ab Initio Investigations of Dioctahedral Interlayer-Deficient Mica: Modelling 1 M Polymorphs of Illite Found within Gas Shale, Eur. J. Mineral., 26(1), 127-144 (2014)

Silva, L.F.O., M.L.S. Oliveira, R.M. Kautzmann, C.G. Ramos, M. Izquierdo, S. Dai, J. Wilcox, J. Hoffman, J.C. Hower, Geochemistry and Mineralogy of Coal-Fired Circulating Fluidized Bed Combustion Fly Ashes, Coal Combust. Casif. Prod., 6, 6-28 (2014)

Cai, L., I.S. Cho, M. Logar, A. Mehta, J. He, C.H. Lee, P.M. Rao, Y. Feng, J. Wilcox, F.B. Prinz, Sol-Flame Synthesis of Cobalt-Doped TiO2 Nanowires with Enhanced Electrocatalytic Activity for Oxygen Evolution Reaction, Phys. Chem. Chem. Phys., 16(24), 12299-12306 (2014)

Lim, D.H., H.J. Jun, D.Y., Shin, J. Wilcox, H.C. Ham, S.W. Nam, Carbon Dioxide Conversion into Hydrocarbnon Fuels on Defective Graphene-Supported Cu Nanoparticles from First Principles, Nanoscale, 6, 5987-5092 (2014)

Prigiobbe, V., A.S. Negreira, J. Wilcox, Interaction between Olivine and Water Based on Density Functional Theory Calculations, J. Chem. Phys. C, 117(41), 21203-21216 (2013)

Lim, D.-H., J. Wilcox, Mechanisms of the Oxygen Reduction Reaction on Defective Graphene-Supported Pt Nanoparticles from First-Principles, J. Phys. Chem. C, 116, 3653-3660 (2012)

Charinpanitkul, T., P. Nartpochananon, T. Satitpitakun, J. Wilcox, T. Seto, Y. Otani, Facile synthesis of tetrapodal ZnO nanoparticles by modified French process and its photoluminescence, J. Ind. Eng. Chem., 18, 469-473 (2012)

Lim, D.-H., J. Wilcox, DFT-based Study on Oxygen Adsorption on Defective Graphene-Supported Pt Nanoparticles, J. Phys. Chem. C, 115, 22742-22747 (2011)

Aboud, S., J. Wilcox, G.E., Brown, Jr., Density functional theory investigation of the interaction of water with α-Al2O3 and α-Fe2O3 (1102) surfaces: Implications for surface reactivity, Phys. Rev. B, 83, 125407 (2011)

Scherson, Y., J. Wilcox, S. Aboud, and B. Cantwell, Surface Structure and Reactivity of Rhodium Oxide (Rh2O3), J. Phys. Chem. C, 115(22), 11036-11044 (2011)

Charinpanitkul, T., P. Lorturn, W. Ratismith, N. Variya-empikul, G. Tumcharern, J. Wilcox, Hydrothermal synthesis of titanate nanoparticle/carbon nanotube hybridized material for dye sensitized solar cell application, Mater. Res. Bull., 46(10), 1604-1609 (2011)

Lim, D.-H., A. S. Negreira, and J. Wilcox, DFT Studies on the Interaction of Defective Graphene-Supported Fe and Al Nanoparticles, J. Phys. Chem. C 8961, 115, 8961-8970 (2011)


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General Gas-Phase Chemistry


Lewis, A., N. Kazantzis, I. Fishtik, and J. Wilcox, Integrating Process Safety with Molecular Modeling-Based Risk Assessment of Chemicals within the REACH Regulatory Framework: Benefits and Future Challenges, J. Haz. Mater., 142(3), 592, (2007)

Wilcox, J., Incorporating Computational Chemistry into the Chemical Engineering Curriculum, Chem. Eng. Educ., 40(4), 1, (2006)

Fishtik, I., D. Urban, and J. Wilcox, The Effect of Stoichiometry on Ab Initio-based Thermochemistry Predictions, Chem. Phys. Lett. 417, 185-189, (2005)


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