94 research outputs found

    Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study

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    We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O2 dissociation, after which CO + O to CO2 is a facile reaction, or to CO2 from molecular O2 and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au38 cluster exposing this site provides the most favourable energetics for the CO oxidation

    Bonding and elementary steps in catalysis

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    Bonding and elementary steps in catalysis

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