A discussion of a mechanism for isomerization of n-butane on sulfated zirconia

Autores
García, Elba Ana; Volpe, María Alicia; Ferreira, María Luján; Rueda, Elsa Haydee
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Although a huge amount of experimental work has been done, there is no clear picture about the superacidity in sulfated zirconia (SZ). Some authors think that sulfated zirconia is not superacid at all. Moreover, the structure of active site in n-butane isomerization is still now under controversy. This work tries to give some light about the mechanism of n-butane isomerization, taking into account experimental and theoretical works from others and from our own. MM2 and DFT simple calculations were performed in order to clarify the nature of the supported active species in sulfated zirconia. It is clear that a penta-coordinated species, monomeric or even dimeric, would be responsible for forming the most active sites at reaction conditions of n-butane isomerization. This idea is the key of this article. Different studies demonstrated that no superacidity is present before contact with n-butane. The sites formed at reaction conditions allow the n-butane dehydrogenation and its isomerization. A bimolecular mechanism of n-butane isomerization on penta-coordinated sites is proposed to occur. Several steps are discussed.
Fil: García, Elba Ana. Universidad Nacional del Sur. Departamento de Química; Argentina
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Rueda, Elsa Haydee. Universidad Nacional del Sur. Departamento de Química; Argentina
Materia
BISULFATE SPECIES
N-BUTANE ISOMERIZATION MECHANISM
SULFATED ZIRCONIA
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/177518
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A discussion of a mechanism for isomerization of n-butane on sulfated zirconiaGarcía, Elba AnaVolpe, María AliciaFerreira, María LujánRueda, Elsa HaydeeBISULFATE SPECIESN-BUTANE ISOMERIZATION MECHANISMSULFATED ZIRCONIAhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Although a huge amount of experimental work has been done, there is no clear picture about the superacidity in sulfated zirconia (SZ). Some authors think that sulfated zirconia is not superacid at all. Moreover, the structure of active site in n-butane isomerization is still now under controversy. This work tries to give some light about the mechanism of n-butane isomerization, taking into account experimental and theoretical works from others and from our own. MM2 and DFT simple calculations were performed in order to clarify the nature of the supported active species in sulfated zirconia. It is clear that a penta-coordinated species, monomeric or even dimeric, would be responsible for forming the most active sites at reaction conditions of n-butane isomerization. This idea is the key of this article. Different studies demonstrated that no superacidity is present before contact with n-butane. The sites formed at reaction conditions allow the n-butane dehydrogenation and its isomerization. A bimolecular mechanism of n-butane isomerization on penta-coordinated sites is proposed to occur. Several steps are discussed.Fil: García, Elba Ana. Universidad Nacional del Sur. Departamento de Química; ArgentinaFil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Rueda, Elsa Haydee. Universidad Nacional del Sur. Departamento de Química; ArgentinaElsevier Science2003-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/vnd.openxmlformats-officedocument.wordprocessingml.documentapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/177518García, Elba Ana; Volpe, María Alicia; Ferreira, María Luján; Rueda, Elsa Haydee; A discussion of a mechanism for isomerization of n-butane on sulfated zirconia; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 201; 1-2; 7-2003; 263-2811381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S1381-1169(03)00123-7info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116903001237info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:31:14Zoai:ri.conicet.gov.ar:11336/177518instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:31:14.842CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
title A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
spellingShingle A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
García, Elba Ana
BISULFATE SPECIES
N-BUTANE ISOMERIZATION MECHANISM
SULFATED ZIRCONIA
title_short A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
title_full A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
title_fullStr A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
title_full_unstemmed A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
title_sort A discussion of a mechanism for isomerization of n-butane on sulfated zirconia
dc.creator.none.fl_str_mv García, Elba Ana
Volpe, María Alicia
Ferreira, María Luján
Rueda, Elsa Haydee
author García, Elba Ana
author_facet García, Elba Ana
Volpe, María Alicia
Ferreira, María Luján
Rueda, Elsa Haydee
author_role author
author2 Volpe, María Alicia
Ferreira, María Luján
Rueda, Elsa Haydee
author2_role author
author
author
dc.subject.none.fl_str_mv BISULFATE SPECIES
N-BUTANE ISOMERIZATION MECHANISM
SULFATED ZIRCONIA
topic BISULFATE SPECIES
N-BUTANE ISOMERIZATION MECHANISM
SULFATED ZIRCONIA
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Although a huge amount of experimental work has been done, there is no clear picture about the superacidity in sulfated zirconia (SZ). Some authors think that sulfated zirconia is not superacid at all. Moreover, the structure of active site in n-butane isomerization is still now under controversy. This work tries to give some light about the mechanism of n-butane isomerization, taking into account experimental and theoretical works from others and from our own. MM2 and DFT simple calculations were performed in order to clarify the nature of the supported active species in sulfated zirconia. It is clear that a penta-coordinated species, monomeric or even dimeric, would be responsible for forming the most active sites at reaction conditions of n-butane isomerization. This idea is the key of this article. Different studies demonstrated that no superacidity is present before contact with n-butane. The sites formed at reaction conditions allow the n-butane dehydrogenation and its isomerization. A bimolecular mechanism of n-butane isomerization on penta-coordinated sites is proposed to occur. Several steps are discussed.
Fil: García, Elba Ana. Universidad Nacional del Sur. Departamento de Química; Argentina
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Rueda, Elsa Haydee. Universidad Nacional del Sur. Departamento de Química; Argentina
description Although a huge amount of experimental work has been done, there is no clear picture about the superacidity in sulfated zirconia (SZ). Some authors think that sulfated zirconia is not superacid at all. Moreover, the structure of active site in n-butane isomerization is still now under controversy. This work tries to give some light about the mechanism of n-butane isomerization, taking into account experimental and theoretical works from others and from our own. MM2 and DFT simple calculations were performed in order to clarify the nature of the supported active species in sulfated zirconia. It is clear that a penta-coordinated species, monomeric or even dimeric, would be responsible for forming the most active sites at reaction conditions of n-butane isomerization. This idea is the key of this article. Different studies demonstrated that no superacidity is present before contact with n-butane. The sites formed at reaction conditions allow the n-butane dehydrogenation and its isomerization. A bimolecular mechanism of n-butane isomerization on penta-coordinated sites is proposed to occur. Several steps are discussed.
publishDate 2003
dc.date.none.fl_str_mv 2003-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/177518
García, Elba Ana; Volpe, María Alicia; Ferreira, María Luján; Rueda, Elsa Haydee; A discussion of a mechanism for isomerization of n-butane on sulfated zirconia; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 201; 1-2; 7-2003; 263-281
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/177518
identifier_str_mv García, Elba Ana; Volpe, María Alicia; Ferreira, María Luján; Rueda, Elsa Haydee; A discussion of a mechanism for isomerization of n-butane on sulfated zirconia; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 201; 1-2; 7-2003; 263-281
1381-1169
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/S1381-1169(03)00123-7
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116903001237
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/vnd.openxmlformats-officedocument.wordprocessingml.document
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
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instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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