A density functional theory study on the adsorption of CO and O2 on Cu-terminated Cu2O (111) surface

doi:10.1088/1674-1056/21/6/067302

中国物理B ›› 2012, Vol. 21 ›› Issue (6): 67302-067302.doi: 10.1088/1674-1056/21/6/067302

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O (111) surface

李敏^a, 张俊英^a, 张跃^b, 王天民^a

a. Key Laboratory of Micro-nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China;
b. School of Materials Science and Engineering, Beihang University, Beijing 100191, China

收稿日期:2011-10-20 修回日期:2011-11-29 出版日期:2012-05-01 发布日期:2012-05-01
基金资助:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03 Z428), the National Natural Science Foundation of China (Grant No. 50872005), the National Basic Research Program of China (Grant No. 2007CB613306), and the Innovation Foundation of BUAA for Ph. D. Graduates.

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O (111) surface

Li Min(李敏)^a), Zhang Jun-Ying(张俊英)^a)† Zhang Yue(张跃)^b), and Wang Tian-Min(王天民)^a)

a. Key Laboratory of Micro-nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China;
b. School of Materials Science and Engineering, Beihang University, Beijing 100191, China

Received:2011-10-20 Revised:2011-11-29 Online:2012-05-01 Published:2012-05-01
Contact: Zhang Jun-Ying E-mail:zjy@buaa.edu.cn
Supported by:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03 Z428), the National Natural Science Foundation of China (Grant No. 50872005), the National Basic Research Program of China (Grant No. 2007CB613306), and the Innovation Foundation of BUAA for Ph. D. Graduates.

摘要/Abstract

摘要： The adsorptions of CO and O₂ molecules individually on the stoichiometric Cu-terminated Cu₂O (111) surface are investigated by first-principles calculations on the basis of the density functional theory. The calculated results indicate that the CO molecule preferably coordinates to the Cu₂ site through its C atom with an adsorption energy of -1.69 eV, whereas the O₂ molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu₂ site and the other O atom coordinating to the Cu₁ site, and has an adsorption energy of -1.97 eV. From the analysis of density of states, it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate. The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption, and overlaps substantially with bands of the adsorbed CO molecule. There is a broadening of the 2π orbital of the O₂ molecule because of its overlapping with the Cu 3d orbital, indicating that strong 3d-2π interactions are involved in the chemisorption of the O₂ molecule on the surface.

关键词: adsorption, Cu₂O (111), density function theory

Abstract: The adsorptions of CO and O₂ molecules individually on the stoichiometric Cu-terminated Cu₂O (111) surface are investigated by first-principles calculations on the basis of the density functional theory. The calculated results indicate that the CO molecule preferably coordinates to the Cu₂ site through its C atom with an adsorption energy of -1.69 eV, whereas the O₂ molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu₂ site and the other O atom coordinating to the Cu₁ site, and has an adsorption energy of -1.97 eV. From the analysis of density of states, it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate. The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption, and overlaps substantially with bands of the adsorbed CO molecule. There is a broadening of the 2π orbital of the O₂ molecule because of its overlapping with the Cu 3d orbital, indicating that strong 3d-2π interactions are involved in the chemisorption of the O₂ molecule on the surface.

Key words: adsorption, Cu₂O (111), density function theory

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

73.20.-r (Electron states at surfaces and interfaces) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

李敏, 张俊英, 张跃, 王天民. A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O (111) surface[J]. 中国物理B, 2012, 21(6): 67302-067302.

Li Min(李敏), Zhang Jun-Ying(张俊英) Zhang Yue(张跃), and Wang Tian-Min(王天民) . A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O (111) surface[J]. Chin. Phys. B, 2012, 21(6): 67302-067302.

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A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O (111) surface

A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O (111) surface

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