Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (11): 2013-2018.doi: 10.3866/PKU.WHXB20081113

• ARTICLE • Previous Articles     Next Articles

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

LI Lai-Cai; WANG Yi-Wei; TIAN An-Min   

  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:2008-04-21 Revised:2008-07-09 Published:2008-11-10
  • Contact: LI Lai-Cai E-mail:lilcmail@163.com

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 words: Methanol, Pt-Mo(111)/C surface, Density functional theory, Electronic structure

MSC2000: 

  • O641