Adsorption of CO and CN- on transition metal surfaces:: a comparative study of the bonding mechanism

被引：42

作者：

Ample, F

Curulla, D

Fuster, F

Clotet, A

Ricart, JM

机构：

[1] Univ Rovira & Virgili, Fac Quim, Dept Quim Fis & Inorgan, Tarragona 43005, Spain

[2] Univ Rovira & Virgili, Fac Quim, Inst Estudis Avancats, Tarragona 43005, Spain

[3] Univ Paris 06, UMR CNRS 7616, Chim Theor Lab, F-75252 Paris, France

来源：

SURFACE SCIENCE | 2002年 / 497卷 / 1-3期

关键词：

density functional calculations; chemisorption; metallic surfaces; carbon monoxide; cyanogen;

D O I：

10.1016/S0039-6028(01)01639-9

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：

A comparative study of the chemisorption of the isoelectronic species CO and CN- on Rh, Ni, Pd and Pt(111) surfaces has been performed using the cluster model approach and the density functional theory. The CO bond is weakened whereas the CN- one is strengthened upon chernisorption in agreement with experimental evidence based on shifts to lower or higher frequencies, respectively, with respect the vibrational frequency of the free adsorbate. The details of the chernisorption bond have been studied using different techniques including a topological analysis of the electron localization function and the projection orbitals method. Finally, a correlation between the substrate-adsorbate charge transfer and the frequency shift has been found. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：139 / 154

页数：16

共 84 条

[1] First-principles study of CO bonding to Pt(111): validity of the Blyholder model [J].