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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/177518
Ver los metadatos del registro completo
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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 Técnicas2025-09-03T10:06:45Zoai: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:34982025-09-03 10:06:45.75CONICET 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 |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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