A density functional theory study of CO oxidation on CuO1-x(111)

被引：17

作者：

Yang, Bing-Xing ^{[1
,2
,4
]}

Ye, Li-Ping ^{[1
,2
]}

Gu, Hui-Jie ^{[1
,2
]}

Huang, Jin-Hua ^{[1
,2
]}

Li, Hui-Ying ^{[3
]}

Luo, Yong ^{[1
,2
]}

机构：

[1] Shanghai Res Inst Chem Ind, Shanghai 200062, Peoples R China

[2] Shanghai Key Lab Catalysis Technol Polyolefins, Shanghai 200062, Peoples R China

[3] Shanghai Inst Technol, Shanghai 200235, Peoples R China

[4] E China Univ Sci & Technol, Ctr Computat Chem, Shanghai 200237, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2015年 / 21卷 / 08期

基金：

上海市自然科学基金;

关键词：

CO adsorption; CuO; DFT; Surface reduction; TOTAL-ENERGY CALCULATIONS; OXYGEN VACANCY FORMATION; ELASTIC BAND METHOD; WAVE BASIS-SET; CATALYTIC PERFORMANCE; CUO-CEO2; CATALYSTS; CARBON-MONOXIDE; SADDLE-POINTS; OXIDE; SURFACE;

D O I：

10.1007/s00894-015-2726-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The surface structures, CO adsorption, and oxidation-reaction properties of CuO1-x(111) with different reduction degree have been investigated by using density functional theory including on-site Coulomb corrections (DFT+U). Results indicate that the reduction of Cu has a great influence on the adsorption of CO. Electron localization caused by the reduction turns Cu2+ to Cu+, which interacts much stronger with CO, and the adsorption strength of CO is related to the electronic interaction with the substrate as well as the structural relaxation. In particular, the electronic interaction is proved to be the decisive factor. The surfaces of CuO1-x(111) with different reduction degree all have good adsorption to CO. With the expansion of the surface reduction degree, the amount of CO that is stably adsorbed on the surface increases, while the number of surface active lattice O decreases. In general, the activity of CO oxidation first rises and then declines.

引用

页数：7

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