Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

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成果类型：

期刊论文

作者：

Guo, F. Y.;Long, C. G.*;Zhang, J.;Zhang, Z.;Liu, C. H.;...

通讯作者：

Long, C. G.

作者机构：

[Liu, C. H.; Guo, F. Y.; Long, C. G.; Zhang, J.; Zhang, Z.] Changsha Univ Sci & Technol, Inst Automobile & Mech Engn, Changsha 410114, Hunan, Peoples R China.

[Guo, F. Y.; Long, C. G.; Zhang, J.; Zhang, Z.] Chongqing Univ Technol, Minist Educ, Key Lab Mfg & Test Techn Automobile Parts, Chongqing 400054, Peoples R China.

[Guo, F. Y.; Long, C. G.; Zhang, J.; Zhang, Z.] Coll Hunan Prov, Key Lab Lightweight & Reliabil Technol Engn Vehic, Changsha 410114, Hunan, Peoples R China.

[Yu, K.] Cent South Univ, Dept Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China.

通讯机构：

[Long, C. G.] C

Changsha Univ Sci & Technol, Inst Automobile & Mech Engn, Changsha 410114, Hunan, Peoples R China.

语种：

英文

关键词：

Adsorption;Al(1 1 1);Density functional theory (DFT);Dissociation

期刊：

Applied Surface Science

ISSN：

0169-4332

年：

2015

卷：

324

页码：

584-589

DOI：

10.1016/j.apsusc.2014.10.041

基金类别：

This work is supported by the Key Scientific Research Foundation of Education Department of Hunan Province (No. 14A011 ), the Key International and Regional Scientific and Technological Cooperation Project of Hunan Province ( 2014WK2035 ), and the 2012 Annual Open Fund of the Key Laboratory of Manufacture and Test Techniques for Automobile Parts, Chongqing University of Technology, Ministry of Education , Chongqing, China

机构署名：

本校为第一且通讯机构

院系归属：

汽车与机械工程学院

摘要：

Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H 2 O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H 2 O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The r...

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Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

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