Electric field effects in the chemisorption of CO on bimetallic RhCu surface models

被引：9
作者：
González, S
Sousa, C
Illas, F
机构：
[1] Univ Barcelona & Parc Cientif Barcelona, Dept Quim Fis, Barcelona 08028, Spain
[2] Univ Barcelona & Parc Cientif Barcelona, Ctr Especial Recerca Quim Teor, Barcelona 08028, Spain
[3] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Mexico City 09340, DF, Mexico
来源：
SURFACE SCIENCE | 2004年 / 548卷 / 1-3期
关键词：
metallic surfaces; alloys; surface electronic phenomena (work function; surface potential; surface states; etc.); density functional calculations; carbon monoxide; chemisorption;
D O I：
10.1016/j.susc.2003.11.009
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：
Cluster models and hybrid density functional theory calculations are used to study the effect of an external electric field on the properties and bonding mechanism of CO on various RhCu bimetallic surfaces. The presence of an external electric field induces changes in the geometry and vibrational frequency of the chemisorbed molecule. Several methods of analysis establish that the electric field effects are not just of electrostatic nature but do affect the bonding mechanisms as well. In any case, the electric field effects observed for various RhCu bimetallic surfaces are not at all different from what is known for monometallic surfaces. The present study permits to conclude that the effect of an external electric field on the properties of CO adsorbed on bimetallic RhCu surfaces of different composition follows the same trend exhibited by the single metal surfaces. (C) 2003 Elsevier B.V. All rights reserved.
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页码：209 / 219
页数：11
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