P-Mo-86 Ethanol Synthesis from Syn-gas: a Combined Computational Chemistry and Microkinetics Modeling Approach for the Atomic-scale Design of Bimetallic Catalysts

Monday, June 6, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Ming He, Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, SC
Modeling shows that ethanol formation on bimetallic catalysts results from fast, low-energy diffusion pathways for intermediates and the presence of mixed-metal surface sites, which reduce barriers for CO insertion reactions. Selectivity to ethanol is improved by increasing coverage of mixed-metal sites, weakening CO adsorption strength, and suppressing methanation pathways.

Extended Abstracts: