A density functional theory study of CO adsorption on Pt-Au nanoparticles

被引：55

作者：

Ge, Q ^{[1
]}

Song, C ^{[1
]}

Wang, L ^{[1
]}

机构：

[1] So Illinois Univ, Dept Chem & Biochem, Carbondale, IL 62901 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 35卷 / 03期

关键词：

D O I：

10.1016/j.commatsci.2005.05.003

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Structures and energetics of bimetallic Pt-Au clusters up to 13 atoms with different Pt/Au ratios have been studied using the density functional theory approach. Our results indicate that Pt and An remain segregated in the nanoparticles. Furthermore, CO adsorption on these nanoparticles was calculated and compared with that on the surface of bulk Pt An alloy. The results showed that both Pt and Au sites of the particles exhibit significantly strong binding toward CO. Among all the sites explored, CO prefers Pt site that is adjacent to An. These results were compared with CO adsorption on pure metal clusters as well as the surfaces of bulk metals. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：247 / 253

页数：7

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