Alkali metal induced effects on coadsorbed carbon monoxide on Co(0001): A density functional theory study

被引：5

作者：

Ma, S. H. ^{[1
]}

Jiao, Z. Y. ^{[1
]}

Zhang, X. Z. ^{[1
]}

Dai, X. Q. ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1009卷

基金：

中国国家自然科学基金;

关键词：

Carbon monoxide; Alkali metal; Coadsorption; Density functional theory method; COADSORPTION PHASE; CO; ADSORPTION; SURFACE; NA; PROMOTION; LI;

D O I：

10.1016/j.comptc.2012.12.028

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：

The coadsorption of CO on alkali metal (AM = Li, Na and K) precovered-Co(0 0 0 1) are studied by density functional theory. Calculations indicate that the presence of AM atom strongly enhances the stabilization of CO with substrate surface, lowers the surface potential around CO molecule and weakens C-O bond. These findings are compared with the increasing coverage of CO and it is demonstrated that CO adsorption is affected by a short-range AM-CO electrostatic attraction interaction at a short distance (less than 3 angstrom), particularly an ionic bonding trend between AM(delta+) and O delta- attraction in a p(2 x 2)-(AM + 2CO) overlayer. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：55 / 59

页数：5

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