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CO Oxidation by Subnanometer AgxAu3–x Supported Clusters via Density Functional Theory Simulations

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journal contribution
posted on 07.09.2012, 00:00 by F. R. Negreiros, L. Sementa, G. Barcaro, S. Vajda, E. Aprá, A. Fortunelli
The activity of AgxAu3–x/MgO­(100) clusters in CO oxidation is investigated computationally via systematic sampling techniques. It is found that these subnanometer species transform after ligand adsorption into reaction complexes which catalyze CO oxidation through a variety of different mechanisms, occurring via both Langmuir–Hinshelwood and Eley–Rideal paths and in some cases directly involving the oxide support. The alloyed Ag2Au1 cluster is proposed as the best catalyst in terms of efficiency and robustness.