Theoretical Investigations of the Activation of CO2 on the Transition Metal-doped Cu(100) and Cu(111) Surfaces

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摘要

Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of CO2 molecule on a series of surface alloys that are built by dispersing individual middle-late transition metal (TM) atoms (TM = Fe, Co, Ni, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au) on the Cu(100) and Cu(111) surfaces. The most stable configurations of CO2 chemisorbed on different TM/Cu surfaces are determined, and the results show that among the late transition metals, Co, Ru, and Os are potentially good dopants to enhance the chemisorption and activation of CO2 on copper surfaces. To obtain a deep understanding of the adsorption property, the bonding characteristics of the adsorption bonds are carefully examined by the crystal orbital Hamilton population technique, which reveals that the TM atom primarily provides d orbitals with z-component, namely dz2, dxz, and dyz orbitals to interact with the adsorbate.

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	邱美
	刘禹
	吴娟
	李奕
	黄昕
	陈文凯
	章永凡

关键词 ： carbon dioxide, chemisorption, transition metal surfaces

Abstract：

Key words： carbon dioxide chemisorption transition metal surfaces

收稿日期: 2015-12-23 出版日期: 2016-05-12

基金资助:

The project was supported by the National Natural Science Foundation of China (21373048, 21203027, and 21371034)

通讯作者: zhangyf@fzu.edu.cn E-mail: zhangyf@fzu.edu.cn

引用本文:

邱美;刘禹;吴娟;李奕;黄昕;陈文凯;章永凡. Theoretical Investigations of the Activation of CO2 on the Transition Metal-doped Cu(100) and Cu(111) Surfaces[J]. 结构化学, 2016, 35(5): 669-678.
QIU Mei;LIU Yu;WU Juan;LI Yi;HUANG Xin;CHEN Wen-Kai;ZHANG Yong-Fan. Theoretical Investigations of the Activation of CO2 on the Transition Metal-doped Cu(100) and Cu(111) Surfaces. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2016, 35(5): 669-678.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2016/V35/I5/669

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