Decomposition pathways of methanol on the PtAu(111) bimetallic surface: A first-principles study

被引：43
|
作者：
Yuan, Dingwang [1 ,2 ]
Gong, Xingao [3 ,4 ]
Wu, Ruqian [1 ]
机构：
[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA
[2] Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Peoples R China
[3] Fudan Univ, Surface Sci Lab, Shanghai 200433, Peoples R China
[4] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China
来源：
JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 06期
关键词：
D O I：
10.1063/1.2835545
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Systematic density functional studies revealed that PtAu(111) significantly alters the reaction kinetics of methanol oxidation from that on Pt(111). PtAu(111) facilitates the reaction path that starts from cleavage of the OH bond. Furthermore, it prevents CH2O from immediate decomposition as on the clean Pt(111) surface. This indicates that proper arrangement of Au and Pt sites offers great opportunities for non-COad paths for high H productivity in fuel cells. (c) 2008 American Institute of Physics.
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页数：5
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