CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , , , , , |
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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oai:scielo:S0100-40422018000100030 |
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Química Nova (Online) |
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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 |
_version_ |
1750318118771621888 |