Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface

Theoretical Chemistry Accounts volume 106, pages329–338(2001)Cite this article

Abstract.

 The convergence of chemisorption energy for hydrogen and oxygen on gold clusters is studied. Two theoretical approaches have been employed; wavefunction methods at the self-consistent-field second–order Møller–Plesset level and density functional theory and the two methods are compared. Relativistic effective core potentials exploited in the former approach were developed in this work.

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Affiliations

  1. Faculty of Science, University of Tromso, 9037 Tromsø, Norway, NO

    H. Strømsnes & O. Gropen

  2. Department of Chemistry, University of Minesota, Minneapolis, MN 755455, USA, US

    S. Jusuf

  3. Photochemistry Center, Russian Academy of Sciences, Moscow, Russia, RU

    A. Bagatur'yants

  4. Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, 113 46, Stockholm, Sweden, SE

    U. Wahlgren

Authors
  1. H. Strømsnes
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  2. S. Jusuf
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  3. A. Bagatur'yants
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  4. O. Gropen
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  5. U. Wahlgren
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Received: 25 October 1999 / Accepted: 21 February 2001 / Published online: 11 October 2001

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Strømsnes, H., Jusuf, S., Bagatur'yants, A. et al. Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface. Theor Chem Acc 106, 329–338 (2001). https://doi.org/10.1007/s002140100272

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  • Key words: Gold clusters – Cluster preparation – Surface – Hydrogen – Oxygen – Chemisorption