Molecular Understanding of Reactivity and Selectivity for Methanol Oxidation at the Au/TiO2 Interface

Authors

  • Dr. Matteo Farnesi Camellone,

    Corresponding author
    1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)
    • Matteo Farnesi Camellone, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)

      Yuemin Wang, Lehrstuhl für Physikalische Chemie I and Lehrstuhl für Technische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)

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    • These authors contributed equally to this work.

  • Dr. Jianli Zhao,

    1. Lehrstuhl für Physikalische Chemie I and Lehrstuhl für Technische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)
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    • These authors contributed equally to this work.

  • Lanying Jin,

    1. Lehrstuhl für Physikalische Chemie I and Lehrstuhl für Technische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)
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  • Dr. Yuemin Wang,

    Corresponding author
    1. Lehrstuhl für Physikalische Chemie I and Lehrstuhl für Technische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)
    • Matteo Farnesi Camellone, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)

      Yuemin Wang, Lehrstuhl für Physikalische Chemie I and Lehrstuhl für Technische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)

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  • Prof. Dr. Martin Muhler,

    1. Lehrstuhl für Technische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)
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  • Prof. Dr. Dominik Marx

    1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)
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  • This work was supported by the Deutsche Forschungsgemeinschaft (DFG) within SFB 558 and by the Cluster of Excellence “RESOLV” (EXC 1069). Partial financial support from the Research Department “Interfacial Systems Chemistry” funded by RUB is gratefully acknowledged. Computational resources were provided by NIC (Jülich), Bovilab@RUB (Bochum), RV-NRW as well as PRACE (FERMI at Cineca).

Abstract

original image

Gold catalysis: Experimental and theoretical data demonstrated consistently that the interfacial sites on a Au/TiO2 catalyst show both high reactivity and selectivity for low-temperature methanol oxidation with O2 to give formaldehyde. The microscopic mechanism of this complex reaction has been unraveled in full molecular detail (see picture, gold cluster on TiO2 surface).

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