金属负载变形石墨烯催化乙炔氯氢化反应机制  

Theoretical Study on the Reaction Mechanism of Hydrochlorination of Acetylene Catalyzed by Metal-Loaded Deformed Graphene

作　　者：覃海川 张爽 王丹阳 王薇[1] 李来才[1] QIN Haichuan;ZHANG Shuang;WANG Danyang;WANG Wei;LI Laicai(College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,Sichuan)

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2020年第4期536-543,共8页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省应用基础研究项目(2014JY0099)。

摘　　要：采用密度泛函的计算方法,研究使用变形石墨烯作为载体,系列二价金属催化剂(HgCl2、PdCl2、MgCl2)催化C2H2和HCl的微观反应机制.设计3种不同的反应路径,通过比较每条反应路径的速控步骤的活化能大小,确定每种催化剂的最佳反应路径,并将研究结果与二价催化剂负载在石墨烯上催化C2H2产氯乙烯进行对比,通过观察反应活化能的变化,表明载体不同对催化剂催化乙炔生成氯乙烯反应的催化活性也有一定影响因素.In this paper,the ab initio calculation method was used to study the microscopic reaction mechanism of C 2 H 2 and HCl catalyzed by the divalent metal catalysts(HgCl 2,PdCl 2,MgCl 2)with deformed graphene as carrier.We designed three different reaction paths and determined the optimal reaction path for each catalyst by comparing the activation energy of the fast-acting step of each reverse path.The results were compared with those of divalent catalyst supported on graphene to catalyze the production of vinyl chloride by C 2 H 2.By observing the change of activation energy of the reaction,it was shown that the different carriers have certain influence on the catalytic activity of acetylene to produce vinyl chloride.

关 键 词：变形石墨烯 二价催化剂 乙炔 氯乙烯 反应机制 

分 类 号：O641.3[理学—物理化学]