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

作者：Li Lai Cai^*; Wang Yi Wei; Tian An Min

来源：Acta Physico - Chimica Sinica, 2008, 24(11): 2013-2018.

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

The density functional theory (DFT) and self-consistent periodic calculation were used to investigate the methanol adsorption oil Pt-Mo(111)/C Surface. The adsorption energy, equilibrium geometry and vibrational frequency of CH(3)OH oil four sites (top, fee, hep 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 hand 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 CH(3)OH on 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 CO oil Pt(111)/C Surface counteracts the adsorption of CH(3)OH, 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.

• 出版日期2008-11
• 单位四川师范大学