The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study

Autores
Seitz, Hernan; Juan, Alfredo; Brizuela, Graciela Petra; Irigoyen, Beatriz del Luján
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we studied the distribution of V and Sb vacancies in the rutile-type vanadium antimonate phase and the influence of these cationic defects on the VSbO4(110) surface properties. We performed density functional theory (DFT) calculations to compute the energy stability of bulk supercells with different geometrical arrangements of the metal-cation-deficient sites. Then, we built a model of the nonstoichiometric VSbO4(110) surface, which exhibited an extra O layer and isolated V cations—V atoms surrounded by Sb ions—that could act as Lewis acid sites. The density of states (DOS) plot of this surface showed contributions of O(2p) states, coming from surface O atoms nearest-neighbor of a V vacancy, and V(3d) states near the Fermi level. We also studied the influence of cation-vacancies in the formation of Brønsted acid sites.
Fil: Seitz, Hernan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina;
Materia
Vacancy
Vanadium Antimoniate
Dft
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:11336/2047
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical studySeitz, HernanJuan, AlfredoBrizuela, Graciela PetraIrigoyen, Beatriz del LujánVacancyVanadium AntimoniateDfthttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2In this work, we studied the distribution of V and Sb vacancies in the rutile-type vanadium antimonate phase and the influence of these cationic defects on the VSbO4(110) surface properties. We performed density functional theory (DFT) calculations to compute the energy stability of bulk supercells with different geometrical arrangements of the metal-cation-deficient sites. Then, we built a model of the nonstoichiometric VSbO4(110) surface, which exhibited an extra O layer and isolated V cations—V atoms surrounded by Sb ions—that could act as Lewis acid sites. The density of states (DOS) plot of this surface showed contributions of O(2p) states, coming from surface O atoms nearest-neighbor of a V vacancy, and V(3d) states near the Fermi level. We also studied the influence of cation-vacancies in the formation of Brønsted acid sites.Fil: Seitz, Hernan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina;American Chemical Society2013-09-13info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2047Seitz, Hernan; Juan, Alfredo; Brizuela, Graciela Petra; Irigoyen, Beatriz del Luján; The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 117; 40; 13-9-2013; 20548-205561932-7447enginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp4032805info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4032805info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:24:30Zoai:ri.conicet.gov.ar:11336/2047instacron: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:34982025-10-15 14:24:30.96CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
title The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
spellingShingle The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
Seitz, Hernan
Vacancy
Vanadium Antimoniate
Dft
title_short The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
title_full The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
title_fullStr The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
title_full_unstemmed The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
title_sort The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study
dc.creator.none.fl_str_mv Seitz, Hernan
Juan, Alfredo
Brizuela, Graciela Petra
Irigoyen, Beatriz del Luján
author Seitz, Hernan
author_facet Seitz, Hernan
Juan, Alfredo
Brizuela, Graciela Petra
Irigoyen, Beatriz del Luján
author_role author
author2 Juan, Alfredo
Brizuela, Graciela Petra
Irigoyen, Beatriz del Luján
author2_role author
author
author
dc.subject.none.fl_str_mv Vacancy
Vanadium Antimoniate
Dft
topic Vacancy
Vanadium Antimoniate
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In this work, we studied the distribution of V and Sb vacancies in the rutile-type vanadium antimonate phase and the influence of these cationic defects on the VSbO4(110) surface properties. We performed density functional theory (DFT) calculations to compute the energy stability of bulk supercells with different geometrical arrangements of the metal-cation-deficient sites. Then, we built a model of the nonstoichiometric VSbO4(110) surface, which exhibited an extra O layer and isolated V cations—V atoms surrounded by Sb ions—that could act as Lewis acid sites. The density of states (DOS) plot of this surface showed contributions of O(2p) states, coming from surface O atoms nearest-neighbor of a V vacancy, and V(3d) states near the Fermi level. We also studied the influence of cation-vacancies in the formation of Brønsted acid sites.
Fil: Seitz, Hernan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina;
description In this work, we studied the distribution of V and Sb vacancies in the rutile-type vanadium antimonate phase and the influence of these cationic defects on the VSbO4(110) surface properties. We performed density functional theory (DFT) calculations to compute the energy stability of bulk supercells with different geometrical arrangements of the metal-cation-deficient sites. Then, we built a model of the nonstoichiometric VSbO4(110) surface, which exhibited an extra O layer and isolated V cations—V atoms surrounded by Sb ions—that could act as Lewis acid sites. The density of states (DOS) plot of this surface showed contributions of O(2p) states, coming from surface O atoms nearest-neighbor of a V vacancy, and V(3d) states near the Fermi level. We also studied the influence of cation-vacancies in the formation of Brønsted acid sites.
publishDate 2013
dc.date.none.fl_str_mv 2013-09-13
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/11336/2047
Seitz, Hernan; Juan, Alfredo; Brizuela, Graciela Petra; Irigoyen, Beatriz del Luján; The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 117; 40; 13-9-2013; 20548-20556
1932-7447
url http://hdl.handle.net/11336/2047
identifier_str_mv Seitz, Hernan; Juan, Alfredo; Brizuela, Graciela Petra; Irigoyen, Beatriz del Luján; The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 117; 40; 13-9-2013; 20548-20556
1932-7447
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp4032805
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4032805
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
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score 13.221938

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