Adsorption of the first row of transition metals on the perfect and defective MgO(100) surface

被引：16
|
作者：
Fernandez, Sebastien [1 ]
Markovits, Alexis [1 ]
Minot, Christian [1 ]
机构：
[1] Univ Paris 06, CNRS, LCT, UMR 7616, F-75005 Paris, France
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 463卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2008.08.053
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 present DFT calculations for adsorption of the first row of transition metal atoms on a MgO(100) surface and on a surface exhibiting F-s(0) defects. Some atoms exhibit a high adsorption energy on the defect (e.g. Co, Ni and Cu), but others (Ca, Sc) rather adsorb on a clean surface and another set is indifferent to the presence of defect. The adsorption becomes energetically unfavorable when the sigma anti-bonding orbitals become populated; this is worse on a defective surface than on a terrace. The p back-donation to the surface contributes to favor the adsorption on the F-s(0) center. (c) 2008 Elsevier B. V. All rights reserved.
引用
收藏
页码：106 / 111
页数：6
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