Theoretical Study of the AlCl Disproportionation Reaction Mechanism on the Al(100) Surface

被引:0
作者
Chen Xiu-Min [1 ]
Yang Bin [1 ]
Tao Dong-Ping [2 ]
Dai Yong-Nian [1 ]
机构
[1] Kunming Univ Sci & Technol, Natl Engn Lab Vacuum Met, Kunming 650093, Peoples R China
[2] Kunming Univ Sci & Technol, Fac Mat & Met Engn, Kunming 650093, Peoples R China
基金
中国国家自然科学基金;
关键词
AlCl disproportionation reaction; density functional theory; Al(100) surface; reaction mechanism; transition state; GENERALIZED GRADIENT APPROXIMATION; SYNCHRONOUS-TRANSIT METHOD; ALUMINUM; METAL; MOLECULES; CLUSTERS; ATOM;
D O I
暂无
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The surface disproportionation reaction mechanism of aluminum subchloride on the aluminum (100) surfaces has been investigated by the plane-wave density functional theory (DFT). Three kinds of possible reaction mechanism of AlCl disproportionation reaction on the aluminum (100) surfaces have been taken into account. The structures of reactants and products have been optimized, transition states have been confirmed and activation energies have been calculated. The adsorption energy of reactants and desorption energy of products have been determined. All of these have been employed to confirm the reaction mechanism and the rate determining step of AlCl disproportionation reaction on the aluminum (100) surfaces.
引用
收藏
页码:931 / 942
页数:12
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