Density functional theory study of the oxidation of CO by OH on Au(110) and Pt(111) surfaces

被引：84
|
作者：
Shubina, TE [1 ]
Hartnig, C [1 ]
Koper, MTM [1 ]
机构：
[1] Eindhoven Univ Technol, Schuit Inst Catalysis, Inorgan Chem & Catalysis Lab, NL-5600 MB Eindhoven, Netherlands
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 16期
关键词：
D O I：
10.1039/b407669a
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：
Results of a periodic density-functional theory study of the adsorption of carbon monoxide ( CO), hydroxyl ( OH), and carboxyhydroxyl (COOH) on Au(110) and Pt(111) surfaces are presented, including their binding energetics, binding geometry, and vibrational characteristics. The reaction pathway and activation barrier for COOH formation from CO and OH on both surfaces are also computed and compared. The relationship between our findings and previous experimental and theoretical results are discussed, particularly in connection with the striking CO electro-oxidation capability of (single-crystal) gold electrodes.
引用
收藏
页码：4215 / 4221
页数：7
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