Greatly enhanced adsorption and catalytic activity of Au and Pt clusters on defective graphene

被引：157

作者：

Zhou, Miao ^{[1
]}

Zhang, Aihua ^{[1
]}

Dai, Zhenxiang ^{[1
]}

Zhang, Chun ^{[1
,2
]}

Feng, Yuan Ping ^{[1
]}

机构：

[1] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

[2] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 19期

关键词：

D O I：

10.1063/1.3427246

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 report an investigation on CO oxidation catalyzed by Au-8 or Pt-4 clusters on defective graphene using first-principles approach based on density functional theory. The simplest single-carbon-vacancy defect on graphene was found to play an essential role in the catalyzed chemical reaction of CO oxidation. When supported on a defect-free graphene sheet, the reaction barrier of CO oxidation catalyzed by Au-8 (Pt-4) clusters was estimated to be around 3.0 eV (0.5 eV), and when adsorbed on defective graphene, the reaction barrier was greatly reduced to around 0.2 eV (0.13 eV). (C) 2010 American Institute of Physics. [doi: 10.1063/1.3427246]

引用

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