Professor Simon Podkolzin studies reaction mechanisms on surfaces of solid catalysts for petroleum refining and chemical industries.
The scale gap between observable reaction rates and catalytic surface reactions on the nanoscale is bridged through iterative cycles of experimental catalyst characterization and testing in combination with DFT calculations. Experimental information establishes the basis for the selection of models and the level of theory for DFT calculations and then, in turn, results of the DFT calculations help to deconvolute and better interpret experimental data. As opposed to traditional catalyst models that assume a static surface, Dr. Podkolzin's approach of combining kinetic studies, IR and Raman spectroscopic measurements and DFT calculations with vibrational analyses allows for development of new methodologies for describing dynamic catalytic surface changes under reaction conditions and, consequently, for a transformational improvement in the description, control and further development of catalytic processes. |
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Simon G. Podkolzin, ; Rafael Alcala; James A. Dumesic. Density functional theory studies of acetylene hydrogenation on clean, vinylidene- and ethylidyne-covered Pt(111) surfaces, Journal of Molecular Catalysis A: Chemical 218(2), 217-227, 2004. Publication details
Manoilova, Olga V.; Podkolzin, Simon G.; Tope, Balarishna; Lercher, Johannes; Stangland, Eric E.; Goupil, Jean-Michel; Weckhuysen, Bert M.. Surface acidity and basicity of La2O3, LaOCl, and LaCl3 characterized by IR spectroscopy, TPD, and DFT calculations, Journal of Physical Chemistry B 108(40), 15770-15781, 2004. Publication details
David G. Barton and Simon G. Podkolzin. Kinetic Study of a Direct Water Synthesis over Silica-Supported Gold Nanoparticles, Journal of Physical Chemistry B 109(6), 2262-2274 2005. Publication details
Simon G. Podkolzin; Olga V. Manoilova; and Bert M. Weckhuysen. Relative Activity of La2O3, LaOCl, and LaCl3 in Reaction with CCl4 Studied with Infrared Spectroscopy and Density Functional Theory Calculations, Journal of Physical Chemistry B 109(23), 11634-11642, 2005. Publication details
Elvira Peringer, Simon G. Podkolzin, Mark E. Jones, Roberta Olindo and Johannes A. Lercher. LaCl3-based catalysts for oxidative chlorination of CH4, Topics in Catalysis 38(1-3), 211-220, 2006. Publication details
Simon G. Podkolzin, Eric E. Stangland, Albert E. Schweizer, and Mark E. Jones. Oxidative halogenation of C1 hydrocarbons to halogenated C1 hydrocarbons, Patent publication WO 2006 118935, 2006. Publication details
Simon G. Podkolzin, Eric E. Stangland, Mark E. Jones, Elvira Peringer, and Johannes A. Lercher. Methyl Chloride Production from Methane over Lanthanum-Based Catalysts, Journal of the American Chemical Society 129(9), 2569-2576, 2007. Publication details
Alwies W. A. M. van der Heijden, Simon G. Podkolzin, Mark E. Jones, Johannes H. Bitter, Bert M. Weckhuysen. Catalyzed Hydrogen-Chlorine Exchange between Chlorinated Hydrocarbons under Oxygen-Free Conditions, Angewandte Chemie International Edition 47(27), 5002-5004, 2008. Publication details
Hickman, D.A., M.E. Jones, Z.R. Jovanovic, M.M. Olken, S.G. Podkolzin, E.E. Stangland, and R.K. Thompson. Reactor Scale-up for Fluidized Bed Conversion of Ethane to Vinyl Chloride, Industrial & Engineering Chemistry Research, 49(21), 10674-10681, 2010, Publication details
Kim, J., J. Fu, S.G. Podkolzin, and B.E. Koel. Studies of ethylene oxide adsorption on Pt-Sn alloys with TPD, HREELS, UPS, and DFT calculations, Journal of Physical Chemistry C, 114(40), 17238-17247, 2010, Publication details
Kim, J., L.A. Welch, A. Olivas, S.G. Podkolzin, and B.E. Koel. Adsorption and Decomposition of Cyclohexanone (C6H10O) on Pt(111) and the (2 × 2) and (√3 × √3)R30°-Sn/Pt(111) Surface Alloys, Langmuir 26(21), 16401-16411, 2010, Publication details
Natal-Santiago, M. A.; Podkolzin, S. G.; Cortright, R. D.; Dumesic, J. A.. Microcalorimetric studies of interactions of ethene, isobutene, and isobutane with silica-supported Pd, Pt, and Pt/Sn, Catalysis Letters 45, 155-163, 1997. Publication details
Shen, Jianyi; Hill, Josephine M.; Watwe, Ramchandra M.; Podkolzin, S. G.; Dumesic, J. A.. Ethylene adsorption on Pt/Au/SiO2 catalysts, Catalysis Letters 60, 1-9, 1999. Publication details
Podkolzin, S. G.; Shen, Jianyi; De Pablo, Juan J.; Dumesic, James A.. Equilibrated adsorption of CO on silica-supported Pt catalysts, Journal of Physical Chemistry B 104 (17), 4169-4180, 2000. Publication details
Podkolzin, S. G.; Watwe, Ramchandra M.; Yan, Qiliang; de Pablo, Juan J.; Dumesic, James A.. DFT Calculations and Monte Carlo Simulations of the co-Adsorption of Hydrogen Atoms and Ethylidyne Species on Pt(111), Journal of Physical Chemistry B 105 (36), 8550-8562, 2001. Publication details
Simon G. Podkolzin; Rafael Alcala; Juan J. de Pablo; James A. Dumesic. Monte Carlo Simulations of Reaction Kinetics for Ethane Hydrogenolysis over Pt, Journal of Physical Chemistry B 106 (37), 9604-9612, 2002. Publication details
Van der Avert, Pieter; Podkolzin, Simon G.; Manoilova, Olga; De Winne, Hendrik; Weckhuysen, Bert M.. Low-temperature destruction of carbon tetrachloride over lanthanide oxide-based catalysts: from destructive adsorption to a catalytic reaction cycle, Chemistry - A European Journal 10(7), 1637-1646, 2004. Publication details
Simon G. Podkolzin. (Feb 01, 2010). Reaction Mechanism Studies on Surfaces of Catalytic Nanoparticles with Kinetics, Spectroscopy and DFT Calculations, Invited lecture at the New Jersey Institute of Technology. Presentation details
Jie Gao, Emiel de Smit, George Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. Dynamic characterization of surfaces of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations, 9th Novel Gas Conversion Symposium, Lyon, France, May 2010
Simon G. Podkolzin, T. Alexander Nijhuis. Spectroscopic and DFT computational study of TiO2 catalyst deactivation in propylene selective oxidation, Presentation at the 238th ACS National Meeting, Washington, DC, August 16-20, 2009. Abstract at ACS
Yong-Ming Dai, Jih-Mirn Jehng, Jie Gao, Simon G. Podkolzin, Israel E. Wachs. Investigation of Methane Aromatization over Mo/ZSM-5 Catalysts with Operando Molecular Spectroscopy and DFT Calculations, 9th Novel Gas Conversion Symposium, Lyon, France, May 2010
Simon G. Podkolzin. Dynamic characterization of surfaces of Co/TiO2 Fischer-Tropsch, Catalysis Society of Metropolitan New York 2010 Spring Symposium, March 2010
Jie Gao, Emiel de Smit, George Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations, Gordon Conference on Catalysis, June 2010
A. Hickman, Mark E. Jones, Zoran R. Jovanovic, Michael M. Olken, Simon G. Podkolzin, Eric E. Stangland, and R. Kirk Thompson. Reactor Scale-up for Fluidized Bed Conversion of Ethane to Vinyl Chloride, 21st International Symposium on Chemical Reaction Engineering, Philadelphia, PA, June 2010
Yong-Ming Dai, Jih-Mirn Jehng, Simon G. Podkolzin, Bhairavi Modak, Israel E Wachs. Mo/ZSM-5 catalysts with operando spectroscopy and DFT calculations, ACS National Meeting, Boston, MA 2010
Julie E. Molinari, Israel E. Wachs and Simon G. Podkolzin. Existence of Vanadium Umbrella Structure in Biocatalyst Systems Only, 2010 AIChE Annual Meeting, Salt Lake City, Utah
Israel E. Wachs, Jih-Mirn Jehng, Simon G. Podkolzin. Investigation of Methane Aromatization Over Mo/ZSM-5 Catalysts with Operando Spectroscopy and DFT Calculations, 2010 AIChE Annual Meeting, Salt Lake City, Utah
Simon G. Podkolzin. DFT calculations for reaction mechanism studies on solid surfaces, Invited Lecture – Lehigh University, October 21, 2009
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