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Acta Physico-Chimica Sinica  2004, Vol. 20 Issue (08S): 1045-1054    DOI: 10.3866/PKU.WHXB200408zk23
Cluster Modeling of Chemisorption and Reactions on Metal Oxide Surfaces
Xu Xin;Lü Xin;Wang Nan-Qin;Zhang Qian-Er
State Key Laboratory for Physical Chemistry of Solid Surfaces & Center for Theoretical Chemistry, Department of Chemistry & Institute of Physical Chemistry, Xiamen University, Xiamen 361005
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Abstract  The research on the cluster modeling of chemisorption and reactions on metal oxide surfaces in our group has been reviewed. Three principles, namely, neutrality principle, stoichiometrical principle and coordination principle were proposed for building up cluster models of metal oxides. Good correlation between the topologic parameters Nc(βc), Na(βa) and Nd(βd) with the stability of clusters has been shown. The problem of how the ways of embedding affect the calculated electronic properties of the substrate clusters and the adsorption properties has been investigated. Based on these, we proposed an SPC model, which is a stoichiometric cutout cluster embedded in a spherically expanded point charge surrounding with charges being self-consistently determined. We have successfully applied the SPC model to a variety of important systems, including H2/ZnO, O/MgO, NO/MgO, N2O/MgO, N2O/Li/MgO, CO/MgO and CO/NiO.

Key wordsCluster modeling      Oxide      Chemisorption      Surface reaction      Quantum chemistry     
Received: 02 January 2004      Published: 15 August 2004
Corresponding Authors: Xu Xin     E-mail:
Cite this article:

Xu Xin;Lü Xin;Wang Nan-Qin;Zhang Qian-Er. Cluster Modeling of Chemisorption and Reactions on Metal Oxide Surfaces. Acta Physico-Chimica Sinica, 2004, 20(08S): 1045-1054.

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