DFT calculation of vibrational frequency of hydrogen atoms on Pt electrodes: Analysis of the electric field dependence of the Pt-H stretching frequency

被引：30
作者：
Tomonari, Mutsumi
Sugino, Osamu
机构：
[1] NEC Corp Ltd, Fundamental Res Labs, Tsukuba, Ibaraki 3058501, Japan
[2] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 4-6期
基金：
日本科学技术振兴机构;
关键词：
D O I：
10.1016/j.cplett.2007.02.022
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：
The electric field dependence of vibrational frequency of H atoms on Pt electrodes was investigated by performing DFT calculations for the Pt-13 cluster with an adsorbed atop H atom under external fields. Calculations with and without the solvent effect depending on dielectric constant showed that the external field, which was significantly enhanced by the solvent effect, affects Pt H stretching frequency by causing electron transfer between the Pt-H bond and the cluster. Our results agree semi-quantitatively with the large Pt-H frequency change observed experimentally and can be systematically explained in terms of the effective field around the Pt-H bond. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：170 / 175
页数：6
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