[1]覃海川,张 爽,王丹阳,等.金属负载变形石墨烯催化乙炔氯氢化反应机制[J].四川师范大学学报(自然科学版),2020,43(04):536-543.[doi:10.3969/j.issn.1001-8395.2020.04.018]
 QIN Haichuan,ZHANG Shuang,WANG Danyang,et al.Theoretical Study on the Reaction Mechanism of Hydrochlorination of Acetylene Catalyzed by Metal-Loaded Deformed Graphene[J].Journal of SichuanNormal University,2020,43(04):536-543.[doi:10.3969/j.issn.1001-8395.2020.04.018]
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金属负载变形石墨烯催化乙炔氯氢化反应机制()
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《四川师范大学学报(自然科学版)》[ISSN:1001-8395/CN:51-1295/N]

卷:
43卷
期数:
2020年04期
页码:
536-543
栏目:
基础理论
出版日期:
2020-06-20

文章信息/Info

Title:
Theoretical Study on the Reaction Mechanism of Hydrochlorination of Acetylene Catalyzed by Metal-Loaded Deformed Graphene
文章编号:
1001-8395(2020)04-0536-08
作者:
覃海川 张 爽 王丹阳 王 薇 李来才*
四川师范大学 化学与材料科学学院, 四川 成都 610066
Author(s):
QIN Haichuan ZHANG Shuang WANG Danyang WANG Wei LI Laicai
College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, Sichuan
关键词:
变形石墨烯 二价催化剂 乙炔 氯乙烯 反应机制
Keywords:
deformed graphene divalent catalyst acetylene vinyl chloride reaction mechanism
分类号:
O641.3
DOI:
10.3969/j.issn.1001-8395.2020.04.018
文献标志码:
A
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.
Abstract:
In this paper, the ab initio calculation method was used to study the microscopic reaction mechanism of C2H2 and HCl catalyzed by the divalent metal catalysts(HgCl2, PdCl2, MgCl2)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 C2H2. 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.

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备注/Memo

备注/Memo:
收稿日期:2019-03-19 接受日期:2019-05-21
基金项目:四川省应用基础研究项目(2014JY0099)
*通信作者简介:李来才(1966—),男,教授,主要从事应用量子化学的研究,E-mail:lilcmail@163.com
更新日期/Last Update: 2020-06-20