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Citation: LI Lai-Cai, WANG Yi-Wei, TIAN An-Min. Adsorption of Methanol on the Pt-Mo(111)/C Surface[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 2013-2018. doi: 10.3866/PKU.WHXB20081113 shu

Adsorption of Methanol on the Pt-Mo(111)/C Surface

1.
College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China; College of Chemistry, Sichuan University, Chengdu 610064, P. R. China

Received Date: 21 April 2008
Available Online: 6 October 2008

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.
- Methanol; Pt-Mo(111)/C surface; Density functional theory; Electronic structure
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