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Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Authors

  • Eva M. Fernández Dr.,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Poul G. Moses,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Anja Toftelund,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Heine A. Hansen,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • José I. Martínez,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Frank Abild-Pedersen Dr.,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Jesper Kleis Dr.,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Berit Hinnemann Dr.,

    1. Haldor Topsøe A/S, Nymøllevej 55, DK-2800 Lyngby, Denmark
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  • Jan Rossmeisl Prof.,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Thomas Bligaard Prof.,

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • Jens K. Nørskov Prof.

    1. Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark, Fax: (+45) 4593-2399
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  • The Center for Atomic-scale Materials Design is funded by the Lundbeck Foundation. We wish to acknowledge additional support from the Danish Research Agency through grant 26-04-0047 and the Danish Center for Scientific Computing through grant HDW-0107-07.

Abstract

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Getting on top of things: DFT calculations have been used to study the adsorption energies of O, OH, S, SH, N, NH, and NH2 on transition metal oxide, sulfide, and nitride surfaces. A scaling relationship was found between the adsorption energies of the intermediates and the adsorption energies of the atoms which is independent of the metal and depends only on the number of H atoms in the molecule (see graph).

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