Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface

Autores
Irigoyen, Beatriz del Luján; Juan, Alfredo; Larrondo, Susana Adelina; Amadeo, Norma Elvira
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption reactions of toluene on the (110)-VSbO4 face are studied using the atom superposition and electron delocalization molecular orbital (ASED-MO) semiempirical calculation method. Different sequences (perpendicular and parallel toluene adsorption
on the (110) cluster plane) and surface sites (Sb, V, and O atoms) are explored. The results indicate that an Sb-O center participates in the first H-abstraction during toluene parallel adsorption on the Sb-V site. A reaction mechanism involving twofold coordinated oxygen
atoms for toluene selective oxidation to benzaldehyde and a probable route to carbon oxides products are proposed. The most exothermic perpendicular and parallel toluene interactions on the (110) oxide surface are analyzed following the changes in the electronic structure of toluene and VSbO4 surface sites using the YAEHMOP code.
Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Larrondo, Susana Adelina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; Argentina
Fil: Amadeo, Norma Elvira. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; Argentina
Materia
Benzaldehyde
Toluene Oxidation
Ased-Mo
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:11336/71609
Acceder
id CONICETDig_54d0c873c7e8928c656552a7e4cb1f40
oai_identifier_str oai:ri.conicet.gov.ar:11336/71609
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide SurfaceIrigoyen, Beatriz del LujánJuan, AlfredoLarrondo, Susana AdelinaAmadeo, Norma ElviraBenzaldehydeToluene OxidationAsed-Mohttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The adsorption reactions of toluene on the (110)-VSbO4 face are studied using the atom superposition and electron delocalization molecular orbital (ASED-MO) semiempirical calculation method. Different sequences (perpendicular and parallel toluene adsorption<br />on the (110) cluster plane) and surface sites (Sb, V, and O atoms) are explored. The results indicate that an Sb-O center participates in the first H-abstraction during toluene parallel adsorption on the Sb-V site. A reaction mechanism involving twofold coordinated oxygen<br />atoms for toluene selective oxidation to benzaldehyde and a probable route to carbon oxides products are proposed. The most exothermic perpendicular and parallel toluene interactions on the (110) oxide surface are analyzed following the changes in the electronic structure of toluene and VSbO4 surface sites using the YAEHMOP code.Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Larrondo, Susana Adelina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; ArgentinaFil: Amadeo, Norma Elvira. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; ArgentinaAcademic Press Inc Elsevier Science2001-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71609Irigoyen, Beatriz del Luján; Juan, Alfredo; Larrondo, Susana Adelina; Amadeo, Norma Elvira; Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface; Academic Press Inc Elsevier Science; Journal of Catalysis; 201; 2; 3-2001; 169-1820021-9517CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0021951701932440info:eu-repo/semantics/altIdentifier/doi/10.1006/jcat.2001.3244info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:08:17Zoai:ri.conicet.gov.ar:11336/71609instacron: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:34982025-09-10 13:08:17.714CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
title Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
spellingShingle Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
Irigoyen, Beatriz del Luján
Benzaldehyde
Toluene Oxidation
Ased-Mo
title_short Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
title_full Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
title_fullStr Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
title_full_unstemmed Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
title_sort Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface
dc.creator.none.fl_str_mv Irigoyen, Beatriz del Luján
Juan, Alfredo
Larrondo, Susana Adelina
Amadeo, Norma Elvira
author Irigoyen, Beatriz del Luján
author_facet Irigoyen, Beatriz del Luján
Juan, Alfredo
Larrondo, Susana Adelina
Amadeo, Norma Elvira
author_role author
author2 Juan, Alfredo
Larrondo, Susana Adelina
Amadeo, Norma Elvira
author2_role author
author
author
dc.subject.none.fl_str_mv Benzaldehyde
Toluene Oxidation
Ased-Mo
topic Benzaldehyde
Toluene Oxidation
Ased-Mo
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The adsorption reactions of toluene on the (110)-VSbO4 face are studied using the atom superposition and electron delocalization molecular orbital (ASED-MO) semiempirical calculation method. Different sequences (perpendicular and parallel toluene adsorption<br />on the (110) cluster plane) and surface sites (Sb, V, and O atoms) are explored. The results indicate that an Sb-O center participates in the first H-abstraction during toluene parallel adsorption on the Sb-V site. A reaction mechanism involving twofold coordinated oxygen<br />atoms for toluene selective oxidation to benzaldehyde and a probable route to carbon oxides products are proposed. The most exothermic perpendicular and parallel toluene interactions on the (110) oxide surface are analyzed following the changes in the electronic structure of toluene and VSbO4 surface sites using the YAEHMOP code.
Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Larrondo, Susana Adelina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; Argentina
Fil: Amadeo, Norma Elvira. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química. Laboratorio de Procesos Catalíticos; Argentina
description The adsorption reactions of toluene on the (110)-VSbO4 face are studied using the atom superposition and electron delocalization molecular orbital (ASED-MO) semiempirical calculation method. Different sequences (perpendicular and parallel toluene adsorption<br />on the (110) cluster plane) and surface sites (Sb, V, and O atoms) are explored. The results indicate that an Sb-O center participates in the first H-abstraction during toluene parallel adsorption on the Sb-V site. A reaction mechanism involving twofold coordinated oxygen<br />atoms for toluene selective oxidation to benzaldehyde and a probable route to carbon oxides products are proposed. The most exothermic perpendicular and parallel toluene interactions on the (110) oxide surface are analyzed following the changes in the electronic structure of toluene and VSbO4 surface sites using the YAEHMOP code.
publishDate 2001
dc.date.none.fl_str_mv 2001-03
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/11336/71609
Irigoyen, Beatriz del Luján; Juan, Alfredo; Larrondo, Susana Adelina; Amadeo, Norma Elvira; Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface; Academic Press Inc Elsevier Science; Journal of Catalysis; 201; 2; 3-2001; 169-182
0021-9517
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71609
identifier_str_mv Irigoyen, Beatriz del Luján; Juan, Alfredo; Larrondo, Susana Adelina; Amadeo, Norma Elvira; Adsorption Reactions of Toluene on the (110) Vanadium Antimonate Oxide Surface; Academic Press Inc Elsevier Science; Journal of Catalysis; 201; 2; 3-2001; 169-182
0021-9517
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0021951701932440
info:eu-repo/semantics/altIdentifier/doi/10.1006/jcat.2001.3244
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/pdf
application/pdf
dc.publisher.none.fl_str_mv Academic Press Inc Elsevier Science
publisher.none.fl_str_mv Academic Press Inc 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)
collection CONICET Digital (CONICET)
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
_version_ 1842980389369413632
score 12.993085

Publicaciones similares