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Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (11): 2013-2018    DOI: 10.3866/PKU.WHXB20081113
Article     
Adsorption of Methanol on the Pt-Mo(111)/C Surface
LI Lai-Cai; WANG Yi-Wei; TIAN An-Min
College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China; College of Chemistry, Sichuan University, Chengdu 610064, P. R. China
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Abstract  The density functional theory (DFT) and self-consistent periodic calculation were used to investigate the methanol adsorption on Pt-Mo(111)/C surface. The adsorption energy, equilibrium geometry and vibrational frequency of CH3OH on four sites (top, fcc, hcp and bridge) and nine types of models on Pt-Mo(111)/C surface were predicted and the favorite adsorption site for methanol is top-Pt site. After Mo is doped, the valence band and the conduction band position are depressed, and the change of the electronic structure enables the doped PtMo(111)/C to have a higher catalytic activity. Compared with the adsorption energy of CH3OHon Pt(111)/C surface, the adsorption energy of CO is higher, and Pt(111)/C is favorable to be oxidized and lose the activity. It indicates that the adsorption of COon Pt(111)/C surface counteracts the adsorption of CH3OH, which is disadvantageous for the process of catalysis. The catalyst Pt-Mo(111)/C which is in favor of decomposing methanol is of better antipoisoning ability than that of Pt(111)/C.

Key wordsMethanol      Pt-Mo(111)/C surface      Density functional theory      Electronic structure     
Received: 21 April 2008      Published: 06 October 2008
MSC2000:  O641  
Corresponding Authors: LI Lai-Cai     E-mail: lilcmail@163.com
Cite this article:

LI Lai-Cai; WANG Yi-Wei; TIAN An-Min. Adsorption of Methanol on the Pt-Mo(111)/C Surface. Acta Physico-Chimica Sinica, 2008, 24(11): 2013-2018.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20081113     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2008/V24/I11/2013

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