CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5

Detalhes bibliográficos
Autor(a) principal: Xu,Wenyuan
Data de Publicação: 2018
Outros Autores: Yang,Mei, Li,Xiaoyan, Yang,Shaoming, Chen,Xi, Fang,Zhili, Wu,Xiaoxin, Hong,Sanguo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100030
Resumo: Dichlorodimethylsilane is the most important raw material for the preparation of organic silicon materials. Currently, the preparation of dichlorodimethylsilane is mainly based on disproportionation method. This method can turn wastes (by-products) into treasures but the mechanism is still indeterminate. In this study, MP2/6-311++G (3df, 2pd) basis set was used to study the mechanism of the disproportionation for producing dichlorodimethylsilane. Dichlorodimethylsilane is catalyzed by 24T cluster AlCl3/ZSM-5 catalyst and modified by (AlCl2)+, and (BCl2)+. The calculation results show that the rate-determining step is the reaction of the catalyst with trimethylchlorosilane . The activation energy of the rate-determining step of main reaction is: 393.83, 427.73, and 527.61 kJ mol-1, respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of unmodified AlCl3/ZSM-5 is better.
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spelling CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-524T clusterAlCl3/ZSM-5dichlorodimethylsilanemechanismDichlorodimethylsilane is the most important raw material for the preparation of organic silicon materials. Currently, the preparation of dichlorodimethylsilane is mainly based on disproportionation method. This method can turn wastes (by-products) into treasures but the mechanism is still indeterminate. In this study, MP2/6-311++G (3df, 2pd) basis set was used to study the mechanism of the disproportionation for producing dichlorodimethylsilane. Dichlorodimethylsilane is catalyzed by 24T cluster AlCl3/ZSM-5 catalyst and modified by (AlCl2)+, and (BCl2)+. The calculation results show that the rate-determining step is the reaction of the catalyst with trimethylchlorosilane . The activation energy of the rate-determining step of main reaction is: 393.83, 427.73, and 527.61 kJ mol-1, respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of unmodified AlCl3/ZSM-5 is better.Sociedade Brasileira de Química2018-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100030Química Nova v.41 n.1 2018reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170142info:eu-repo/semantics/openAccessXu,WenyuanYang,MeiLi,XiaoyanYang,ShaomingChen,XiFang,ZhiliWu,XiaoxinHong,Sanguoeng2018-02-16T00:00:00Zoai:scielo:S0100-40422018000100030Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2018-02-16T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
title CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
spellingShingle CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
Xu,Wenyuan
24T cluster
AlCl3/ZSM-5
dichlorodimethylsilane
mechanism
title_short CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
title_full CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
title_fullStr CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
title_full_unstemmed CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
title_sort CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
author Xu,Wenyuan
author_facet Xu,Wenyuan
Yang,Mei
Li,Xiaoyan
Yang,Shaoming
Chen,Xi
Fang,Zhili
Wu,Xiaoxin
Hong,Sanguo
author_role author
author2 Yang,Mei
Li,Xiaoyan
Yang,Shaoming
Chen,Xi
Fang,Zhili
Wu,Xiaoxin
Hong,Sanguo
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Xu,Wenyuan
Yang,Mei
Li,Xiaoyan
Yang,Shaoming
Chen,Xi
Fang,Zhili
Wu,Xiaoxin
Hong,Sanguo
dc.subject.por.fl_str_mv 24T cluster
AlCl3/ZSM-5
dichlorodimethylsilane
mechanism
topic 24T cluster
AlCl3/ZSM-5
dichlorodimethylsilane
mechanism
description Dichlorodimethylsilane is the most important raw material for the preparation of organic silicon materials. Currently, the preparation of dichlorodimethylsilane is mainly based on disproportionation method. This method can turn wastes (by-products) into treasures but the mechanism is still indeterminate. In this study, MP2/6-311++G (3df, 2pd) basis set was used to study the mechanism of the disproportionation for producing dichlorodimethylsilane. Dichlorodimethylsilane is catalyzed by 24T cluster AlCl3/ZSM-5 catalyst and modified by (AlCl2)+, and (BCl2)+. The calculation results show that the rate-determining step is the reaction of the catalyst with trimethylchlorosilane . The activation energy of the rate-determining step of main reaction is: 393.83, 427.73, and 527.61 kJ mol-1, respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of unmodified AlCl3/ZSM-5 is better.
publishDate 2018
dc.date.none.fl_str_mv 2018-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100030
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100030
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170142
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.41 n.1 2018
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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