Water-Enhanced Catalysis of CO Oxidation on Free and Supported Gold Nanoclusters

Angelo Bongiorno, Uzi Landman
2005 Physical Review Letters  
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 H 2 O and 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
more » ... complex. The O-O bond is activated, leading to a weakened peroxo or superoxolike state, and consequently the reaction with CO to form CO 2 occurs with a small activation barrier of 0:5 eV. A complete catalytic cycle of the water-enhanced CO oxidation is discussed.
doi:10.1103/physrevlett.95.106102 pmid:16196944 fatcat:oql7au4thfb4zpb4h4uccdm3ai