Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study

Autores
Quaino, Paola Monica; Syzgantseva, Olga; Siffert, Luca; Tielens, Frederik; Minot, Christian; Calatayud, Monica
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Doping CeO2 with gallium leads to promising materials with application in hydrogen purification processes for fuel cells. The bulk ceria?gallia is investigated by ab initio calculations. The outstanding reactivity is explained by important relaxations induced by gallium in the ceria host, having a strong impact in the electronic structure. As a result, the mixed oxide is found to be more reducible than the pure oxides in agreement with experimental data. It is thus possible to correlate structure and reactivity of the doped system on the molecular level, representing a step forward to the rational design of materials with selected properties.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Syzgantseva, Olga. Université Pierre et Marie Curie; Francia
Fil: Siffert, Luca. Université Pierre et Marie Curie; Francia
Fil: Tielens, Frederik. Université Pierre et Marie Curie; Francia
Fil: Minot, Christian. Université Pierre et Marie Curie; Francia
Fil: Calatayud, Monica. Universite de Paris; Francia
Materia
CeO2
DFT
CATALYSIS
REACTIVITY
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:11336/199679
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT studyQuaino, Paola MonicaSyzgantseva, OlgaSiffert, LucaTielens, FrederikMinot, ChristianCalatayud, MonicaCeO2DFTCATALYSISREACTIVITYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Doping CeO2 with gallium leads to promising materials with application in hydrogen purification processes for fuel cells. The bulk ceria?gallia is investigated by ab initio calculations. The outstanding reactivity is explained by important relaxations induced by gallium in the ceria host, having a strong impact in the electronic structure. As a result, the mixed oxide is found to be more reducible than the pure oxides in agreement with experimental data. It is thus possible to correlate structure and reactivity of the doped system on the molecular level, representing a step forward to the rational design of materials with selected properties.Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Syzgantseva, Olga. Université Pierre et Marie Curie; FranciaFil: Siffert, Luca. Université Pierre et Marie Curie; FranciaFil: Tielens, Frederik. Université Pierre et Marie Curie; FranciaFil: Minot, Christian. Université Pierre et Marie Curie; FranciaFil: Calatayud, Monica. Universite de Paris; FranciaElsevier Science2012-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/199679Quaino, Paola Monica; Syzgantseva, Olga; Siffert, Luca; Tielens, Frederik; Minot, Christian; et al.; Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study; Elsevier Science; Chemical Physics Letters; 519-520; 1-2012; 69-720009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261411013868info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.11.022info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:44:18Zoai:ri.conicet.gov.ar:11336/199679instacron: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 09:44:18.871CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
title Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
spellingShingle Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
Quaino, Paola Monica
CeO2
DFT
CATALYSIS
REACTIVITY
title_short Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
title_full Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
title_fullStr Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
title_full_unstemmed Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
title_sort Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
dc.creator.none.fl_str_mv Quaino, Paola Monica
Syzgantseva, Olga
Siffert, Luca
Tielens, Frederik
Minot, Christian
Calatayud, Monica
author Quaino, Paola Monica
author_facet Quaino, Paola Monica
Syzgantseva, Olga
Siffert, Luca
Tielens, Frederik
Minot, Christian
Calatayud, Monica
author_role author
author2 Syzgantseva, Olga
Siffert, Luca
Tielens, Frederik
Minot, Christian
Calatayud, Monica
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv CeO2
DFT
CATALYSIS
REACTIVITY
topic CeO2
DFT
CATALYSIS
REACTIVITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Doping CeO2 with gallium leads to promising materials with application in hydrogen purification processes for fuel cells. The bulk ceria?gallia is investigated by ab initio calculations. The outstanding reactivity is explained by important relaxations induced by gallium in the ceria host, having a strong impact in the electronic structure. As a result, the mixed oxide is found to be more reducible than the pure oxides in agreement with experimental data. It is thus possible to correlate structure and reactivity of the doped system on the molecular level, representing a step forward to the rational design of materials with selected properties.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Syzgantseva, Olga. Université Pierre et Marie Curie; Francia
Fil: Siffert, Luca. Université Pierre et Marie Curie; Francia
Fil: Tielens, Frederik. Université Pierre et Marie Curie; Francia
Fil: Minot, Christian. Université Pierre et Marie Curie; Francia
Fil: Calatayud, Monica. Universite de Paris; Francia
description Doping CeO2 with gallium leads to promising materials with application in hydrogen purification processes for fuel cells. The bulk ceria?gallia is investigated by ab initio calculations. The outstanding reactivity is explained by important relaxations induced by gallium in the ceria host, having a strong impact in the electronic structure. As a result, the mixed oxide is found to be more reducible than the pure oxides in agreement with experimental data. It is thus possible to correlate structure and reactivity of the doped system on the molecular level, representing a step forward to the rational design of materials with selected properties.
publishDate 2012
dc.date.none.fl_str_mv 2012-01
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/11336/199679
Quaino, Paola Monica; Syzgantseva, Olga; Siffert, Luca; Tielens, Frederik; Minot, Christian; et al.; Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study; Elsevier Science; Chemical Physics Letters; 519-520; 1-2012; 69-72
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/199679
identifier_str_mv Quaino, Paola Monica; Syzgantseva, Olga; Siffert, Luca; Tielens, Frederik; Minot, Christian; et al.; Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study; Elsevier Science; Chemical Physics Letters; 519-520; 1-2012; 69-72
0009-2614
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/S0009261411013868
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.11.022
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 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)
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_ 1842268657805164544
score 13.13397

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