Simon Podkolzin

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Simon Podkolzin

Reaction mechanism studies on catalytic surfaces



Associate Professor
Department of Chemical Engineering and Materials Science
Stevens Institute of Technology
Castle Point on Hudson
Hoboken, New Jersey 07030-5991

Tel.: 201-216-8074
Fax: 201-216-8306


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 BS-MS in Chemical Engineering, State University of Oil & Gas, Moscow, Russia
1991  Graduate Diploma in Intellectual Property, University of London, England
1991-1995  Research Engineer, UOP, Guildford, Surrey, UK and Des Plaines, Illinois
1995-2001  PhD in Chemical Engineering, University of Wisconsin – Madison
2002-2008  Senior Research Engineer, The Dow Chemical Company, Midland, Michigan
2009-Present Associate Professor, Stevens Institute of Technology

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Development of heterogeneous catalysts and catalytic processes for energy and chemical feedstock applications through nanoscale simulations of surface reactions

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Curriculum Vitae


Kinetic testing

Catalyst preparation

Infrared spectroscopy


Kinetic modeling

Density-functional theory calculations

Molecular simulations


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Research Methodology

    The scale gap between observable reaction rates and catalytic surface reactions on the nanoscale can be bridged through a hybrid experimental-theoretical approach.

    An iterative cycle of experimental catalyst characterization and testing combined with density-functional theory (DFT) calculations of surface species provides information for the development of reaction mechanisms. 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 allow to deconvolute and better interpret experimental data. A combination of kinetic testing, infrared spectroscopy, adsorption measurements and temperature programmed reaction with DFT calculations proved to be particularly useful in understanding surface chemistry.

    Experimental and theoretical results on the modes of adsorption, energetics and reactivity of surface species can be consolidated into a traditional kinetic model for the description of observable reaction rates. For more detailed studies on the connection between nano-scale chemistry and macroscopic properties, results of DFT calculations can be combined with Monte Carlo (MC) simulations. For example, MC simulations were useful in evaluating effects of lateral interactions on co-adsorption of surface species. Specially developed MC simulations were also useful in merging into a single model dramatically different reactivity time scales of spectator and active species .

    A combination of catalyst characterization and testing with DFT calculations and kinetic modeling provides direction for catalyst and process development. For example, favorable reaction conditions or critical steps in the reaction mechanism can be identified. In addition, the reactivity of surface formulations that are difficult to study experimentally can be evaluated computationally. This approach can be generalized and extended to computational screening of various metal and metal oxide materials for catalytic transformations of light hydrocarbons, and it should provide the basis for establishing structure-activity correlations with the ultimate goal of rational catalyst design.

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Funded Projects

Collaborative Research: Fundamentals of Biomass Upgrading to Fuels and Chemicals over Catalytic Bimetallic Nanoparticles” (Project PI)

National Science Foundation, Division of Chemical, Bioengineering, Environmental, and Transport Systems, Program: Catalysis and Biocatalysis. University announcement


"Pt-based Bimetallic Monolith Catalysts for Partial Upgrading of Microalgae Oil" (Project co-PI)

Department of Energy, Office of Biomass Program. University announcement


“Catalyzing New International Collaboration between Stevens Institute and Eindhoven University: Catalytic Gold and Silver Nanoparticles for Green Chemistry and Sustainability” (project PI)

National Science Foundation, Office of International and Integrative Activities. University announcement



Subtask “Design, Evaluation and Optimization of a Laboratory Microreactor System for Fischer-Tropsch Conversion of Synthesis Gas to Fuel” within the Main Project “Renewable Fuel from Pyrolysis of Waste Biomass for National Security and Defense” (Project co-PI),  Department of Defense


“Collaborative Research: Fundamentals of Natural Gas Conversion to Fuels and Chemicals over Molybdenum Nanostructures” (Project PI)

National Science Foundation, Division of Chemical, Bioengineering, Environmental, and Transport Systems, Program: Catalysis and Biocatalysis. University announcement


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Last updated on 08 Nov 2017.