To make valuable liquid fuels and chemicalintermediates, biomass is often thermally or chemically decomposed into mixturesof small oxygenates that are unstable because of high concentrations ofoxygen-containing and unsaturated functional groups.  Transition metal-catalyzed hydrogenation oforganic oxygenates is an important step in the conversion and upgrading ofbiomass-derived feedstock that reduces the oxygen content.  The chief challenge is the selective cleavageof C-O bonds and formation of C-H bonds without sacrificing C-C bonds.  We use density functional theory calculationscoupled with thermodynamic and kinetic modeling to investigate the mechanismsof hydrogenolysis for model acid, ester, aldehyde, and furan compounds and to elucidatethe factors that control the selectivity to desired mono-oxygenates oralkanes.  Our results suggest that boththe metal species and the reaction conditions strongly affect reactionselectivity, providing fundamental insight for the challenging task ofdeveloping new catalysts for efficient biomass feedstock processing.

Selective hydrogenolysis of small oxygenates on transition metal surfaces

239th National Meeting (2010)

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