EAPSI:Modeling the Surface of Nanoparticles during the Conversion of Carbon Monoxide to Transportation Fuel

Collinge Greg B, Pullman WA

Investigators

Abstract

Development of new transportation fuels by reacting carbon monoxide and hydrogen over engineered catalysts will help the United States meet our future energy needs. Current efforts to effect this transformation are hindered because of our poor understanding of the chemical reaction at the catalytic surface. Working with Professor Catherine Stampfl, an expert in nanoscale modeling at the University of Sydney, this project will model how this chemical reaction occurs. The hydrogenation of carbon monoxide (CO) to long-chain hydrocarbons via Fischer-Tropsch (FT) synthesis is hindered by a critical knowledge gap: the FT mechanism is unknown. Determining this mechanism requires computational models that accurately reflect the reaction environment of FT. Lattice gas (LG) models can provide this information by revealing the relevant configurations of the FT reactants and key intermediates on the catalyst surface. Professor Catherine Stampfl, of the University of Sydney, Australia, first proposed how LG models could be constructed from first principles calculations. Our collaboration will identify the most probable FT reaction environment from a LG model of CO and H2 on Co(755), which can later be used to model the initial steps of the reaction and subsequently determine the FT mechanism of chain initiation, eventually pushing research past the knowledge gap that prohibits the successful implementation of FT. This award under the East Asia and Pacific Summer Institutes program supports summer research by a U.S. graduate student and is jointly funded by NSF and the Australian Academy of Science.