First-principles calculations of molecular dissociation at surfaces

被引：29
作者：
Bird, DM
Gravil, PA
机构：
[1] School of Physics, University of Bath
来源：
SURFACE SCIENCE | 1997年 / 377卷 / 1-3期
基金：
英国工程与自然科学研究理事会;
关键词：
chemisorption; density functional calculations; oxygen; silver;
D O I：
10.1016/S0039-6028(97)01484-2
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：
First-principles calculations, using a slab geometry and based on density functional theory, are having an increasing impact on our understanding of molecule-surface interactions. Calculations of molecular dissociation at metallic surfaces are briefly reviewed, and results are presented for the adsorption and dissociation of O-2 on Ag(110). It is shown that the calculated properties of the chemisorbed molecule agree well with experiment, but further from the surface there appears to be a significant over-binding, leading to inconsistencies with experiment.
引用
收藏
页码：555 / 562
页数：8
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