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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