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

页码：641 / 648

页数：8