(214d) Methane Dehydrogenation On Platinum-Based Nanocluster Catalysts
AIChE Annual Meeting
2010 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis I
Tuesday, November 9, 2010 - 9:33am to 9:54am
Supported platinum nanoparticles have been used as heterogeneous catalysts for hydrocarbon conversions, so they are prime candidates for catalyzing the dehydrogenation of methane and conversion to commodity chemicals. It would be technologically desirable to directly convert methane and other greenhouse gases to liquid fuels instead of going through the intermediate production of synthesis gas. We present density functional theory calculations on the adsorption of methane and its dehydrogenated derivatives on platinum and bimetallic nanoclusters of various shapes and sizes. We then present calculations of the minimum energy pathways, obtained using the nudged elastic band method, for the dehydrogenation of methane on these clusters, and discuss implications for the thermodynamics and kinetics of methane activation on supported platinum clusters, and the design of catalysts with optimal yield, selectivity, and stability for greenhouse gas conversion.