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Acta Physico-Chimica Sinica  2006, Vol. 22 Issue (07): 820-825    DOI: 10.3866/PKU.WHXB20060710
Article     
Density Functional Theory Studies on Ethanol Physisorption on Ultrafine Silica
ZHANG Zhi-Qiang;QU Yi-Xin;REN Hui
College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China
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Abstract  The surface geometries of ultrafine silica and its adsorption property for ethanol had been studied by density functional theory using the small cluster model as well as the periodic model. It was found that the method of small cluster model had superiority in some cases, while the periodic model could consider the surface environment of the ultrafine silica in more details. The results indicated that the ethanol molecules were adsorbed on the silica surface mainly through hydrogen bonds, and they favored to act as hydrogen bond acceptors.

Key wordsDensity functional theory      Period model      Physisorption      Hydrogen bond      Ultrafine silica     
Received: 11 January 2006      Published: 27 June 2006
Corresponding Authors: QU Yi-Xin     E-mail: quyx@mail.buct.edu.cn
Cite this article:

ZHANG Zhi-Qiang;QU Yi-Xin;REN Hui. Density Functional Theory Studies on Ethanol Physisorption on Ultrafine Silica. Acta Physico-Chimica Sinica, 2006, 22(07): 820-825.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20060710     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2006/V22/I07/820

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