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Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces

Authors

  • Dr. Anja Toftelund,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
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  • Dr. Isabela C. Man,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
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  • Dr. Heine A. Hansen,

    1. Department of Chemical Engineering, Stanford University, Stanford, CA 94305 (USA)
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  • Dr. Frank Abild-Pedersen,

    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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  • Dr. Thomas Bligaard,

    1. Department of Chemical Engineering, Stanford University, Stanford, CA 94305 (USA)
    2. 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. Jan Rossmeisl,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark)
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  • Dr. Felix Studt

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

We investigate the heterogeneously catalysed oxidation of HX (X=Cl, Br and I) on the RuO2 (1 1 0) surface with DFT. We also solve a micro-kinetic model of HX oxidation and compare oxidation activity at different coverages. We further establish linear energy relations for the reaction intermediates over a range of different rutile oxide surfaces. Based on the scaling relations, two descriptors are identified that describe the reactions uniquely. By combining scaling with the micro-kinetic model, activity volcanoes for the three different oxidation reactions are derived. It is found that the commonly used RuO2 catalyst for HCl oxidation is closest to optimal for all three oxidation processes.

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