Peculiar distribution of Pd on Au nanoclusters: First-principles studies

被引：58

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, Hunan, 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：

PHYSICAL REVIEW B | 2008年 / 78卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.78.035441

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Through systematic density-functional calculations, we found that Pd atoms in Au nanoclusters may only take (111) facets while leaving (001) facets with pure Au. This is promoted by the tendency that Pd prefers to form bonds with Au rather than Pd. The segregation from the (001) facet to the (111) facet appears to occur easily. The local activity of Pd is somewhat dependent on the size of cluster and on the site of substitution. The peculiar distribution pattern of the active constituent should strongly alter the chemical properties of bimetallic nanoclusters toward catalyzing reactions.

引用

页数：4

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