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• Zhukovskii, YF.
• Kotomin, EA.
• Herschend, B
• Hermansson, K
• Jacobs, PW.M.
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• Zhukovskii, YF.
• Kotomin, EA.
• Herschend, B
• Hermansson, K
• Jacobs, PW.M.
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• Zhukovskii, YF.
• Kotomin, EA.
• Herschend, B
• Hermansson, K
• Jacobs, PW.M.

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Int. J. Mol. Sci. 2001, 2(5), 271-280; doi:10.3390/i2050271

Article

A First-Principles Study of the Ag/a-Al₂O₃(0001) Interface

Yu. F. Zhukovskii ^1,* , E. A. Kotomin ^1,3 , B. Herschend ² , K. Hermansson ²  and P. W.M. Jacobs ⁴

¹ Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia ² Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, S-751 21 Uppsala, Sweden ³ Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany ⁴ Department of Chemistry, University of Western Ontario, N6A 5B7 London, Canada

* Author to whom correspondence should be addressed.

Received: 25 September 2001 / Accepted: 19 October 2001 / Published: 13 November 2001

(This article belongs to the Special Issue Elementary Steps in Heterogeneous Catalysis: Theory and Experiment (Papers from Euroconference on Molecular Mechanism of Heterogeneous Catalysis Held in San Feliu de Guixols, Spain, in June 2001))

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Abstract: Ab initio simulations of the Ag/a-Al₂O₃(0001) interface have been performed for periodic slab models. We have considered Al- and O-terminated corundum surfaces, low and high substrate coverages by silver, as well as the two preferred Ag adsorption sites. The two different terminations give rise to qualitatively different results: silver physisorption on the Al-terminated substrate and chemisorption on O-terminated one. The latter could be treated as a possible model for the defective Al-terminated substrate, where the outermost aluminium ions are removed (completely or partly). This makes O-terminated surface highly reactive towards a deposited metal, in order to restore initial corundum stoichiometry.

Keywords: metal/oxide interface; Ag adsorption; a-Al2O3 (corundum); Al- and Oterminated (0001) surfaces; ab initio; Hartree-Fock method; electron correlation corrections

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