1,3-Butadiene hydrogenation on pd-supported systems: geometric effects

Detalhes bibliográficos
Autor(a) principal: Souza,P.R.N.
Data de Publicação: 2002
Outros Autores: Pereira,M.M., Antunes,O.A.C., Aranda,D.A.G., Carneiro,J.W.M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Chemical Engineering
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322002000200005
Resumo: A strong metal support interaction (SMSI) effect was observed on Pd/Nb2O5 and Pd/TiO2 catalysts, and it produces small, exposed Pd ensembles. A decrease in the trans/cis 2-butene ratio was observed after reduction at 773 K. Selectivity changes were ascribed to the decoration model. Theoretical models were developed based on semi-empirical molecular-orbital calculations for 1,3-butadiene and Pd n clusters. Experimental results are in agreement with our theoretical model, which proposes a greater stabilization of the cisoid intermediate on small Pd ensembles.
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spelling 1,3-Butadiene hydrogenation on pd-supported systems: geometric effectscatalysismolecular modelinghydrogenationA strong metal support interaction (SMSI) effect was observed on Pd/Nb2O5 and Pd/TiO2 catalysts, and it produces small, exposed Pd ensembles. A decrease in the trans/cis 2-butene ratio was observed after reduction at 773 K. Selectivity changes were ascribed to the decoration model. Theoretical models were developed based on semi-empirical molecular-orbital calculations for 1,3-butadiene and Pd n clusters. Experimental results are in agreement with our theoretical model, which proposes a greater stabilization of the cisoid intermediate on small Pd ensembles.Brazilian Society of Chemical Engineering2002-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322002000200005Brazilian Journal of Chemical Engineering v.19 n.2 2002reponame:Brazilian Journal of Chemical Engineeringinstname:Associação Brasileira de Engenharia Química (ABEQ)instacron:ABEQ10.1590/S0104-66322002000200005info:eu-repo/semantics/openAccessSouza,P.R.N.Pereira,M.M.Antunes,O.A.C.Aranda,D.A.G.Carneiro,J.W.M.eng2002-08-06T00:00:00Zoai:scielo:S0104-66322002000200005Revistahttps://www.scielo.br/j/bjce/https://old.scielo.br/oai/scielo-oai.phprgiudici@usp.br||rgiudici@usp.br1678-43830104-6632opendoar:2002-08-06T00:00Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)false
dc.title.none.fl_str_mv 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
title 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
spellingShingle 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
Souza,P.R.N.
catalysis
molecular modeling
hydrogenation
title_short 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
title_full 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
title_fullStr 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
title_full_unstemmed 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
title_sort 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
author Souza,P.R.N.
author_facet Souza,P.R.N.
Pereira,M.M.
Antunes,O.A.C.
Aranda,D.A.G.
Carneiro,J.W.M.
author_role author
author2 Pereira,M.M.
Antunes,O.A.C.
Aranda,D.A.G.
Carneiro,J.W.M.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Souza,P.R.N.
Pereira,M.M.
Antunes,O.A.C.
Aranda,D.A.G.
Carneiro,J.W.M.
dc.subject.por.fl_str_mv catalysis
molecular modeling
hydrogenation
topic catalysis
molecular modeling
hydrogenation
description A strong metal support interaction (SMSI) effect was observed on Pd/Nb2O5 and Pd/TiO2 catalysts, and it produces small, exposed Pd ensembles. A decrease in the trans/cis 2-butene ratio was observed after reduction at 773 K. Selectivity changes were ascribed to the decoration model. Theoretical models were developed based on semi-empirical molecular-orbital calculations for 1,3-butadiene and Pd n clusters. Experimental results are in agreement with our theoretical model, which proposes a greater stabilization of the cisoid intermediate on small Pd ensembles.
publishDate 2002
dc.date.none.fl_str_mv 2002-04-01
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=S0104-66322002000200005
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322002000200005
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0104-66322002000200005
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 Brazilian Society of Chemical Engineering
publisher.none.fl_str_mv Brazilian Society of Chemical Engineering
dc.source.none.fl_str_mv Brazilian Journal of Chemical Engineering v.19 n.2 2002
reponame:Brazilian Journal of Chemical Engineering
instname:Associação Brasileira de Engenharia Química (ABEQ)
instacron:ABEQ
instname_str Associação Brasileira de Engenharia Química (ABEQ)
instacron_str ABEQ
institution ABEQ
reponame_str Brazilian Journal of Chemical Engineering
collection Brazilian Journal of Chemical Engineering
repository.name.fl_str_mv Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)
repository.mail.fl_str_mv rgiudici@usp.br||rgiudici@usp.br
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