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

original image

Die Adsorptionsenergien von O, OH, S, SH, N, NH und NH2 auf den Oberflächen von Übergangsmetalloxiden, -sulfiden und -nitriden wurden durch DFT-Methoden berechnet. Dabei bestand ein Zusammenhang zwischen den Adsorptionsenergien für Intermediate und Atome, der nicht von der Art des Metalls, sondern lediglich von der Zahl an H-Atomen im Molekül abhängt (siehe Kurve).

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