CO oxidation on gold nanoparticles: Theoretical studies

被引：181

作者：

Remediakis, IN

Lopez, N

Norskov, JK ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Phys, Dept Phys, DK-2800 Lyngby, Denmark

[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

来源：

APPLIED CATALYSIS A-GENERAL | 2005年 / 291卷 / 1-2期

关键词：

density functional calculations; gold; oxidation; titanium oxide; nanoparticle;

D O I：

10.1016/j.apcata.2005.01.052

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：

We present a summary of our theoretical results regarding CO oxidation on both oxide-supported and isolated gold nanoparticles. Using Density Functional Theory we have studied the adsorption of molecules and the oxidation reaction of CO on gold clusters. Low-coordinated sites on the gold nanoparticles can adsorb small inorganic molecules such as O-2 and CO, and the presence of these sites is the key factor for the catalytic properties of supported gold nanoclusters. Other contributions, induced by the presence of the support, can provide parallel channels for the reaction and modulate the final efficiency of Au-based catalysts. Finally, our theoretical simulations allow us to discuss the selectivity of supported An nanoparticles. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：13 / 20

页数：8

共 47 条

[21] The adhesion and shape of nanosized Au particles in a Au/TiO2 catalyst [J].