Density functional theory study of the adsorption and dissociation of O2 on CuO(111) surface

被引：59

作者：

Sun, Shujuan ^{[1
]}

Li, Chunyu ^{[2
]}

Zhang, Dongsheng ^{[1
]}

Wang, Yanji ^{[1
]}

机构：

[1] Hebei Univ Technol, Sch Chem Engn & Technol, Tianjin 300130, Peoples R China

[2] Datang Technol Ind Grp Co Ltd, Sci & Technol Innovat Ctr, Beijing, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2015年 / 333卷

基金：

中国国家自然科学基金;

关键词：

Density function theory; CuO(111); Adsorption; Dissociation; Oxygen; PHASE OXIDATIVE CARBONYLATION; DIMETHYL CARBONATE FORMATION; CATALYTIC-PROPERTIES; CUCL(111) SURFACE; METHANOL; MECHANISM; DFT; DECOMPOSITION; OXYGEN; CUCL2;

D O I：

10.1016/j.apsusc.2015.02.018

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：

Density functional theory (DFT) have been performed to investigate the adsorption and dissociation of O-2 on the perfect and oxygen-deficient CuO(1 1 1) surfaces. The calculated results indicate that the bridge site of two Cu-sub atoms is the most favorable site for O adsorption on the perfect CuO(1 1 1) surface. But on the oxygen-deficient CuO(1 1 1) surface, the O atom adsorbed on O-vacancy site after optimization. On the perfect and oxygen-deficient CuO(1 1 1) surfaces, the O-2 are all paralleling to the surface after optimization. Possible dissociation pathways of molecularly adsorbed O-2 on the two surfaces are identified. The calculated results suggest that the presence of oxygen vacancy exhibits a strong chemical reactivity towards the dissociation of O-2 and can obviously improve the catalytic activity of CuO. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：229 / 234

页数：6

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