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Density Functional Study of the CO Oxidation on a Doped Rutile TiO2(110): Effect of Ionic Au in Catalysis

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We used density functional theory to examine whether doping oxides makes them better oxidation catalysts. We studied in detail titania doped with Au and used CO oxidation as a test of the oxidizing power of the system. We show that doping with Au, Ag, Cu, Pt, Pd, Ni reduces dramatically the bond of surface oxygen to titania or ceria, making them better oxidation catalysts. These calculations suggest that it is worthwhile to explore doped oxides as oxidation catalysts.

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  1. Department of Chemistry and Biochemistry, University of California, Santa Barbara, California, 93106, USA

    Steeve Chrétien & Horia Metiu

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  1. Steeve Chrétien
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  2. Horia Metiu
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Correspondence to Horia Metiu.

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Chrétien, S., Metiu, H. Density Functional Study of the CO Oxidation on a Doped Rutile TiO2(110): Effect of Ionic Au in Catalysis. Catal Lett 107, 143–147 (2006). https://doi.org/10.1007/s10562-005-0014-6

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  • DOI: https://doi.org/10.1007/s10562-005-0014-6

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