Abstract
The “surface explosion” associated with decomposition of acetic acid on Rh surfaces is studied by density functional theory. The surface configuration of adsorbed acetate and the reaction paths available to the adsorbed species are determined. The reactivity of adsorbed acetate is found to be dependent on the local surface coverage, which allows a model explaining the experimentally observed surface explosion to be developed. Comparison of the reactivity of different surfaces shows that Rh(111) is more active than the Rh(110) surface for both clean and oxygen precovered surfaces, and the oxygen precovered surfaces are less active than the clean surfaces.
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