Carbon monoxide adsorption on a nickel iron surface: bonding and electronic structure computational study

被引：5

作者：

Canto, G. ^{[1
]}

Dzib, L. ^{[1
]}

Lanz, C. ^{[2
]}

Juan, A. ^{[2
]}

Brizuela, G. ^{[2
]}

Simonetti, S. ^{[2
,3
]}

机构：

[1] Univ Autonoma Campeche, San Francisco De Campech 24039, Mexico

[2] Univ Tecnol Nacl, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] Univ Nacl Sur, IFISUR CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

MOLECULAR PHYSICS | 2012年 / 110卷 / 02期

关键词：

carbon monoxide; iron; nickel; computational; 1ST PRINCIPLES; CO ADSORPTION; FE(110); DISSOCIATION; COVERAGE; DFT; DEPOSITION; TRANSITION; HYDROGEN; ETHYLENE;

D O I：

10.1080/00268976.2011.635606

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：

CO adsorption on the FeNi(111) surface has been studied by density functional theory calculations. The CO molecule presents its most stable geometry in an intermediate position between the bridge Ni site and the top Fe site. Ni-C (1.94 angstrom) and Fe-C (2.09 angstrom) interactions occur after molecular adsorption. The main interactions occur involving C s-metal p and C p-metal d orbitals. The new interactions weaken the metal bonding. As a consequence, the strength of local metal bonds decreases by 15% from the original bulk value.

引用

页码：113 / 120

页数：8

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