DFT-LDA study of NO adsorption on Rh(110) surface

被引：20

作者：

Liao, D

Glassford, KM

Ramprasad, R

Adams, JB

机构：

[1] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA

[2] Mol Simulat Inc, San Diego, CA 92121 USA

[3] Dept Phys & Astron, Albuquerque, NM 87131 USA

[4] Arizona State Univ, Dept Chem Bio & Mat Engn, Tempe, AZ 85287 USA

来源：

SURFACE SCIENCE | 1998年 / 415卷 / 1-2期

关键词：

chemisorption; density functional theory; nitric oxide; rhodium;

D O I：

10.1016/S0039-6028(98)00426-9

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：

We examine the interaction between NO and the Rh(110) surface using ab initio DFT-LDA pseudo-potential plane-wave total energy calculations. Four different adsorption sites for perpendicular NO are considered. The short-bridge site with linear NO is found to be the optimal adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO dissociation. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：11 / 19

页数：9

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