On-top adsorption of hydrogen at platinum electrodes: a quantum-chemical study

被引：36
|
作者：
Xu, X [1 ]
Wu, DY [1 ]
Ren, B [1 ]
Xian, H [1 ]
Tian, ZQ [1 ]
机构：
[1] Xiamen Univ, Dept Chem, Inst Phys Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 311卷 / 3-4期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/S0009-2614(99)00856-8
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：
Hydrogen adsorption at platinum electrodes was investigated by B3LYP quantum-chemical calculations. Electric-field effects were simulated either by charging the cluster models or by considering the cluster in the presence of a uniform external field. The results show that the large tuning rate of the Pt-H frequency should be attributed to the work function shift with the change of electrode potential, and the experimentally observed red-shift of the Pt-H frequency with decrease of electrode potential would originate from the lateral interaction of the Pt-H bonds. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：193 / 201
页数：9
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