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Theoretical Modelling of Chemisorption and Reactions on Metal-Oxide Surfaces

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Chemisorption and Reactivity on Supported Clusters and Thin Films

Part of the book series: NATO ASI Series ((NSSE,volume 331))

Abstract

Our approach to modelling metal-oxide surfaces and interactions of small molecules with these is described with particular emphasis on the determination of surface structure (using pair-potential simulations) and the embedding of the cluster-models. The electrostatic potentials obtained from different models are discussed and the computational strategy is described. Examples include the binding energy of CO to MgO(100), interaction of water with Cu2O(100), hydrogen dissociation over differently reconstructed ZnO surfaces. The static exchange approach to X-ray spectroscopies is described and applied to core excitons at alkaline-earth oxide surfaces.

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Author information

Authors and Affiliations

  1. Department of Physics, University of Stockholm, Box 6730, S-113 85, Stockholm, Sweden

    L. G. M. Pettersson, M. Nyberg & J.-L. Pascual

  2. The Royal Institution, 21 Albemarle Street, London, W1X 4BS, UK

    M. A. Nygren

Authors
  1. L. G. M. Pettersson
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  2. M. Nyberg
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  3. J.-L. Pascual
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  4. M. A. Nygren
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Cambridge, Cambridge, UK

    Richard M. Lambert

  2. Department of Inorganic, Organometallic and Analytical Chemistry, University of Milan, Milan, Italy

    Gianfranco Pacchioni

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Pettersson, L.G.M., Nyberg, M., Pascual, JL., Nygren, M.A. (1997). Theoretical Modelling of Chemisorption and Reactions on Metal-Oxide Surfaces. In: Lambert, R.M., Pacchioni, G. (eds) Chemisorption and Reactivity on Supported Clusters and Thin Films. NATO ASI Series, vol 331. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8911-6_15

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  • DOI: https://doi.org/10.1007/978-94-015-8911-6_15

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-4807-3

  • Online ISBN: 978-94-015-8911-6

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