The catalytic conversion of biomass to fuels and chemicals is an increasingly important research topic. Ethanol, produced from fermentation of biomass, has been considered as a source of hydrogen for fuel cells via steam reforming.1 In an effort to understand the reactivity of ethanol on potential transition metal catalysts, we present here DFT results for key reactions involved in the decomposition of ethanol on close-packed surfaces of Co, Ni, Pt, Rh, and Ru.We find that the decomposition barriers generally decrease in the order Pt>Rh~Ni>Co>Ru. The decomposition barriers on Pt show that dehydrogenation and C-C cleavage are preferable to C-O cleavage, while the Co and Ru barriers show an increased selectivity to C-O cleavage at the expense of C-C cleavage. Our results are in general agreement with the literature.1.    Bion, N.; Duprez, D.; Epron, F., ChemSusChem 2012, 5 (1), 76-84.

Comparative density functional theory study of ethanol decomposition on close-packed transition metal surfaces

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.