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• W2010997461 abstract "The enhancement by water molecules of the catalytic activity of gas-phase and supported gold nanoclusters toward CO oxidation is investigated with first-principles calculations. Coadsorption of ${mathrm{H}}_{2}mathrm{O}$ and ${mathrm{O}}_{2}$ leads to formation of a complex well bound to the gold cluster, even on a defect-free MgO(100) support. Formation of the complex involves partial proton sharing between the adsorbates, that in certain configurations results in proton transfer leading to the appearance of a hydroperoxyl-like complex. The O-O bond is activated, leading to a weakened peroxo or superoxolike state, and consequently the reaction with CO to form ${mathrm{CO}}_{2}$ occurs with a small activation barrier of $ensuremath{sim}0.5text{ }text{ }mathrm{eV}$. A complete catalytic cycle of the water-enhanced CO oxidation is discussed." @default.
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• W2010997461 date "2005-09-01" @default.
• W2010997461 modified "2023-10-10" @default.
• W2010997461 title "Water-Enhanced Catalysis of CO Oxidation on Free and Supported Gold Nanoclusters" @default.
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• W2010997461 doi "https://doi.org/10.1103/physrevlett.95.106102" @default.
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