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The Oxidation of Alcohols over Various Catalyst Systems

David Hibbitts Department of Chemical Engineering University of Virginia. Research Goal: Examine the mechanism of catalytic alcohol oxidation. Payoff: Extension of the system to larger alcohols such as glycerol or HMF for the conversion of biomass into biofuels and chemical commodities.

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The Oxidation of Alcohols over Various Catalyst Systems

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  1. David Hibbitts Department of Chemical Engineering University of Virginia Research Goal: Examine the mechanism of catalytic alcohol oxidation. Payoff: Extension of the system to larger alcohols such as glycerol or HMF for the conversion of biomass into biofuels and chemical commodities. The Oxidation of Alcohols over Various Catalyst Systems Figure 1: Retained material in the ETG and MTG processes • Results: • Pd(111) is much more active than Au(111) for both the vapor and aqueous models. • No pathways can be ruled out from a simple thermodynamic analysis. • Transition states must be determined for each step of the pathway. • Need to examine the activity of Au clusters. Approach: DFT calculations over both Pd(111) and Au(111) structures using the VASP code. Determine the binding modes and energies with and without the presence of water. Determine the optimum reaction pathways.

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