OB68 DFT investigations of the conversion of biomass-derived compounds into fuels and chemicals by noble metal catalysis

Friday, June 10, 2011: 8:00 AM
Columbus Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Bin Liu and Jeffrey Greeley, Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL
A periodic, first principles study of biomass decomposition and selective hydrogenation on close-packed platinum and palladium surfaces is presented.  The thermodynamics and kinetics of glycerol dehydrogenation and furfural hydrogenation are evaluated, and the results are used to parameterize BEP correlations and scaling relationships for use in subsequent catalyst screening.

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