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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Decomposition pathways of methanol on the PtAu(111) bimetallic surface: a first-principles study
Dingwang Yuan1, Xingao Gong, Ruqian Wu
1Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, USA.
Abstract:
Systematic density functional studies revealed that PtAu(111) significantly alters the reaction kinetics of methanol oxidation from that on Pt(111). PtAu(111) facilitates the reaction path that starts from cleavage of the OH bond. Furthermore, it prevents CH(2)O from immediate decomposition as on the clean Pt(111) surface. This indicates that proper arrangement of Au and Pt sites offers great opportunities for non-CO(ad) paths for high H productivity in fuel cells.
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