First-principles Study of Adsorption and Dissociation of Methanol on the Pt（lO0） Surface  

作　　者：Zhuo Wang Er-jun Kan Jin-long Yang 

机构地区：[1]Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230025,China [2]Department of Applied Physics,Nanjing University of Science and Technology,Nanjing 210037,China

出　　处：《Chinese Journal of Chemical Physics》2012年第2期199-203,I0004,共6页化学物理学报（英文）

摘　　要：Using first-principles calculations, we studied the interaction of methanol with the Pt（100） surface based on generalized gradient approximation. We found that top sites of Pt（100） surface are the favored adsorptive positions in energy, and methanol molecule interacts with the Pt surface through oxygen atoms. Moreover, we also explored the possible dissociation pathways of methanol on the Pt surface, and suggested that the products of dissociation can be controlled by the external manipulation.

关 键 词：METHANOL Pt（100） surface ADSORPTION DISSOCIATION 

分 类 号：O623.411[理学—有机化学] TM912[理学—化学]