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Metal-oxide sites for facile methane dissociation

Authors

  • Adriana Trinchero,

    1. Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, 412 96 Göteborg, Sweden
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  • Anders Hellman,

    1. Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, 412 96 Göteborg, Sweden
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  • Henrik Grönbeck

    Corresponding author
    1. Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, 412 96 Göteborg, Sweden
    • Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, 412 96 Göteborg, Sweden===

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Abstract

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Experimental and theoretical studies have lately revealed that under-coordinated Pd-sites in the PdO(101) surface act as efficient centers for methane dissociation. Here, the density functional theory is used to explore the underlying reason for the low activation energy by systematically investigating a range of hypothetical metal-oxides in the PdO structure. Low activation energies are calculated for metal-oxides where the initial state is stabilized via reduced Pauli repulsion between the methane molecule and the site of dissociation. The low activation energy is found to be an atomic property and facile methane dissociation is predicted for single Pd atoms with appropriate ligands. (© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

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