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

作　　者：陈秀敏 杨斌 陶东平 戴永年 

机构地区：[1]National Engineering Laboratory of Vacuum Metallurgy,Kunming University of Science and Technology [2]Faculty of Materials and Metallurgy Engineering,Kunming University of Science and Technology

出　　处：《Chinese Journal of Structural Chemistry》2011年第7期931-942,共12页结构化学（英文）

基　　金：Supported by the Joint Funds of the National Natural Science Foundation of China(No.u0837604); the Funds for Applied Basic Researches of Yunnan Province(No.2010CD022)

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 ofAlCl disproportionation reaction on the aluminum （100） surfaces.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 ofAlCl disproportionation reaction on the aluminum （100） surfaces.

关 键 词：AlCl disproportionation reaction density functional theory Al（100） surface reaction mechanism transition state 

分 类 号：O614.31[理学—无机化学]