Carbon-monoxide adsorption and dissociation on Nb(110) surface

被引：7
作者：
Ning, Hua [1 ]
Lan, Zhi-Qiang [1 ]
Guo, Jin [1 ]
Tan, Ming-Qiu [2 ]
机构：
[1] Guangxi Univ, Coll Phys Sci & Technol, Key Lab Natl Educ, Minist Nonferrous Met & Mat Proc Technol, Nanning 530004, Peoples R China
[2] Zhejiang Univ, Dept Phys, Hangzhou 310027, Zhejiang, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2015年 / 328卷
关键词：
Carbon monoxide; Nb(110) surface; Adsorption energy; Dissociation; CLOSE-PACKED TRANSITION; NOBLE-METAL SURFACES; TOTAL-ENERGY CALCULATIONS; MOLECULAR ADSORPTION; CO ADSORPTION; NO; PT(111); CHEMISORPTION; REACTIVITY; CLUSTERS;
D O I：
10.1016/j.apsusc.2014.12.088
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 adsorption of CO on the Nb( 11 0) surface has been studied by using the density-functional theory with total-energy calculations. In addition to the adsorption geometries, the vibrational properties, surface electronic structures, and dissociation pathways of CO adsorption on the Nb(1 1 0) surface have been investigated. The Perdew-Burke-Ernzerhof (PBE), meta generalized gradient approximation (meta-GGA), and hybrid functional (HSE06) functionals were applied to discuss the site preference in the Nb-p( 1 x 1) surface. Results showed that the inclined CO adsorbed on the hollow sites is the most stable structure from total-energies using different functionals. Furthermore, at lower coverage, CO molecules adsorbed on the Nb(1 1 0)-p(2 x 2) surface are easy to dissociate to forming the atomic adsorption from NBE calculations. PDOS showed that in the cases of CO adsorbed on hollow and bridge sites, the o- orbitals of CO molecule hybridize with d orbitals of Nb atom apparently, while on top sites, the 2 pi* orbitals of CO molecule interact with Nb d orbitals intensely. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：641 / 648
页数：8
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