Carbon Capture and Storage

Wilcox, J. Carbon Capture, 2012, Springer Publishing

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)

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)

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)

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)

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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Trace Metal Capture


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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Hydrogen Production and Storage

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., accepted (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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Surface Chemistry and Catalysis

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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