Faculty Profile

Professor Simon Podkolzin

ASSOCIATE PROFESSOR
Building: Burchard
Room: 426
Phone: 201-216-8074
Fax: 201-482-5424
Email: spodkolz@stevens.edu
Website
Resume
School:  Schaefer School of Engineering & Science
Department:  Chemical Engineering & Materials Science
Program:  Chemical Engineering / Nanotechnology
Education
Research

Chemical kinetics and reaction mechanisms on surfaces of catalytic nanoparticles:

Research in the Catalytic Nanoparticles Lab focuses on reaction mechanism studies 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. In contrast with traditional catalyst models that assume a static surface, our approach of combining kinetic studies, IR and Raman spectroscopic measurements and DFT calculations with vibrational analyses allows us to develop 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.

Experience
  • 1991-1995  Research Engineer, UOP, Guildford, Surrey, UK and Des Plaines, Illinois.

  • 2002-2008  Senior Research Engineer, Core R&D, The Dow Chemical Company, Midland, Michigan.
Institutional Service
  • 2009 - Present: Stevens Patent Committee.
Selected Publications
Presentation/Meeting
  1. Tao Chen, Jih-Mirn Jehng, Israel E. Wachs, Simon G. Podkolzin. "Identification of oxygen species active in ethylene epoxidation on silver catalysts with Raman spectroscopy and DFT calculations",  International Congress on Catalysis, Munich, Germany, 2012  .
  2. Jie Gao, Haibo Zhao, Xiaofang Yang, Simon G. Podkolzin, Bruce E. Koel. "Experimental spectroscopic and computational DFT studies of the mechanism of acetylene conversion to benzene on Pt-Sn alloys",  American Chemical Society National Meeting, San Diego, CA, 2012  .
  3. Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Israel E. Wachs, Simon G. Podkolzin. "Identification of catalytic molybdenum nanostructures on ZSM-5 for natural gas processing based on DFT calculation and operando molecular spectroscopy",  American Chemical Society National Meeting, San Diego, CA, 2012  .
  4. Xiaofang Yang, Jie Gao, Simon G. Podkolzin, Bruce E. Koel. "Modifying selectivity of hydrocarbon conversion reactions by alloying Sn and Pt: benzene formation from acetylene",  American Vacuum Society 59th International Symposium, Tampa, Fl, 2012  .
  5. Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Israel E. Wachs, Simon G. Podkolzin. "Identification of Supported Molybdenum Nanostructures for Catalytic Methane Aromatization with Operando Molecular Spectroscopy and DFT Calculations",  Nanotechnology Today Conference, Kona, HI, 2011  .
  6. Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Simon G. Podkolzin, Israel E. Wachs. "Studies of methane aromatization over Mo/ZSM-5 catalysts with operando molecular spectroscopy and DFT calculations",  European Catalysis Conference EuropaCat X, Glasgow, Scotland, UK, 2011  .
  7. Jie Gao, Emiel de Smit, George B. Fitzgerald, Adeniyi Lawal, Bert M. Weckhuysen, Simon G. Podkolzin. "Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations",  22nd North American Catalysis Society Meeting, Detroit, MI, 2011  .
  8. Jie Gao, Haibo Zhao, Xiaofang Yang, Simon G. Podkolzin, Bruce E. Koel. "Jie Gao, Haibo Zhao, Xiaofang Yang, Simon G. Podkolzin, Bruce E. Koel",  22nd North American Catalysis Society Meeting, Detroit, MI, 2011  .
  9. Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Israel E. Wachs, Simon G. Podkolzin. "Investigation of methane aromatization over Mo/ZSM-5 catalysts with DFT calculations and operando Molecular spectroscopy",  22nd North American Catalysis Society Meeting, Detroit, MI, 2011  .
  10. Tao Chen, Amrita Pal, Jih-Mirn Jehng, Israel E. Wachs, Simon G. Podkolzin. "Identification of catalytic active oxygen species on alumina-supported silver nanoparticles with in situ Raman spectroscopy and DFT calculations",  22nd North American Catalysis Society Meeting, Detroit, MI, 2011  .
  11. Jih-Mirn Jehng, Jie Gao, Simon G. Podkolzin, Israel E. Wachs. "Investigation of methane conversion to benzene over Mo/ZSM-5 catalysts with operando molecular spectroscopy and DFT calculations",  American Chemical Society National Meeting, Anaheim, CA, 2011  .
  12. Jie Gao, Emiel de Smit, George B. Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. "Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations",  American Chemical Society National Meeting, Anaheim, CA, 2011  .
  13. Tao Chen, Jih-Mirn Jehng, Amrita Pal, Simon G. Podkolzin, Israel E. Wachs. "Identification of catalytic active oxygen species on alumina-supported silver nanoparticles with in situ Raman spectroscopy and DFT calculations",  American Chemical Society National Meeting, Anaheim, CA, 2011  .
  14. 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  .
  15. 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  .
  16. 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  .
  17. 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",  Download  (43 kb PDF)  21st International Symposium on Chemical Reaction Engineering, Philadelphia, PA, June 2010  .
  18. 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  .
  19. 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  .
  20. 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",  Download  (703 kb PDF)  9th Novel Gas Conversion Symposium, Lyon, France, May 2010  .
  21. Simon G. Podkolzin. "Dynamic characterization of surfaces of Co/TiO2 Fischer-Tropsch",  Catalysis Society of Metropolitan New York 2010 Spring Symposium, March 2010  .
  22. 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  .
  23. Simon G. Podkolzin. "DFT calculations for reaction mechanism studies on solid surfaces", Invited Lecture Lehigh University, October 21, 2009.  Download  (75 kb PDF).
  24. 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.  Download  (247 kb PDF)  Abstract at ACS  .
Journals
  1. 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  .
  2. 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  .
  3. 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  .
  4. 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  .
  5. 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  .
  6. 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  .
  7. 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  .
  8. 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  .
  9. 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  .
  10. 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  .
  11. 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  .
  12. 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  .
  13. 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  .
  14. 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  .
  15. 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  .
  16. 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  .
  17. 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  .
Courses
  • CHE 345 Process Control, Modeling and Simulation
  • CHE 424 Engineering Design VIII
  • CHE 620 Chemical Engineering Thermodynamics
  • MT 603 Thermodynamics and Reaction Kinetics of Solids
  • NANO 600 Nanoscale Science and Technology
  • NANO 525 Techniques of Surface and Nanostructure Characterization
  • CHE 555 Catalysis and Characterization of Nanoparticles
  • MT 555 Catalysis and Characterization of Nanoparticles
  • NANO 555 Catalysis and Characterization of Nanoparticles
  • EN 555 Catalysis and Characterization of Nanoparticles