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Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

Authors

  • Dr. Mónica García-Mota,

    1. Department of Chemical Engineering, Stanford University, Stauffer III, 381 North-South Mall, Stanford, CA 94305 (USA), Fax: (+1) 650-926-4100
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  • Dr. Aleksandra Vojvodic,

    1. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (USA)
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  • Prof. Horia Metiu,

    1. Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA 93106 (USA)
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  • Dr. Isabela C. Man,

    1. Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
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  • Hai-Yan Su,

    1. Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
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  • Prof. Jan Rossmeisl,

    1. Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
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  • Prof. Jens K. Nørskov

    Corresponding author
    1. Department of Chemical Engineering, Stanford University, Stauffer III, 381 North-South Mall, Stanford, CA 94305 (USA), Fax: (+1) 650-926-4100
    2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (USA)
    3. Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
    • Department of Chemical Engineering, Stanford University, Stauffer III, 381 North-South Mall, Stanford, CA 94305 (USA), Fax: (+1) 650-926-4100
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Abstract

The oxygen evolution reaction (OER) on the rutile M[BOND]TiO2(110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. The stability of different doped TiO2 systems was analyzed. The scaling relationship between the binding energies of OER intermediates (HOO* versus HO*) is found to follow essentially the same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped M[BOND]TiO2(110) than on the undoped TiO2(110). The theoretical activity of Cr-, Mo-, Mn-, and Ir-doped TiO2 is found to be close to that of RuO2(110) for some of the configurations in consideration.

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