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Low-Temperature Catalytic H2 Oxidation over Au Nanoparticle/TiO2 Dual Perimeter Sites

Authors

  • Isabel Xiaoye Green,

    1. Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (USA), Fax: (+1) 434-243-8695
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  • Dr. Wenjie Tang,

    1. Department of Chemical Engineering, University of Virginia, Charlottesville, VA 22904 (USA)
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  • Prof. Dr. Matthew Neurock,

    1. Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (USA), Fax: (+1) 434-243-8695
    2. Department of Chemical Engineering, University of Virginia, Charlottesville, VA 22904 (USA)
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  • Prof. Dr. John T. Yates Jr.

    Corresponding author
    1. Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (USA), Fax: (+1) 434-243-8695
    • Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (USA), Fax: (+1) 434-243-8695
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  • We gratefully acknowledge the support of this work by the U.S. Department of Energy-Office of Basic Energy Sciences (DE-FG02-09ER16080), the National Science Foundation, and the Texas Advanced Computing Center for Teragrid resources. We also acknowledge the helpful discussion with Dr. Zhen Zhang of the University of Virginia.

Abstract

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The catalytic reaction of H2+O2 over a Au/TiO2 catalyst was studied by transmission IR spectroscopy and DFT calculations. A reaction path of O2-assisted H2 dissociation at the Au/TiO2 dual perimeter site was found to proceed through a Ti[BOND]OOH intermediate (see scheme). The calculated barrier range (0.13–0.25 eV) for the sequence of low-energy steps agree with the experimental Ea of 0.22 eV.

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