Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory

Autores
Branda, Maria Marta; Ferullo, Ricardo; Causá, Mauro; Illas, Francesc
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The relative stability of nine different well defined CeO2 surfaces has been studied by periodic density functional calculations using GGA + U and B3LYP exchange-correlation functional. Both methods consistently predict that CeO2(111) is the most stable surface and also provide a consistent picture of the most stable surfaces which indeed are in agreement with previous studies based on empirical interatomic potentials. The facility of ceria surfaces to undergo a redox process has been investigated by forcing spin-polarized solutions, which lead to the occupancy of Ce 4f orbitals. These calculations provide evidence that surfaces with low-coordinated Ce cations are likely to be reduced more easily than regular low-index Miller surfaces.
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Causá, Mauro. Università degli Studi di Napoli Federico II; Italia
Fil: Illas, Francesc. Universidad de Barcelona; España
Materia
Cceria
Oxide Surfaces
Gga+U
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:11336/64038
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theoryBranda, Maria MartaFerullo, RicardoCausá, MauroIllas, FrancescCceriaOxide SurfacesGga+UDfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The relative stability of nine different well defined CeO2 surfaces has been studied by periodic density functional calculations using GGA + U and B3LYP exchange-correlation functional. Both methods consistently predict that CeO2(111) is the most stable surface and also provide a consistent picture of the most stable surfaces which indeed are in agreement with previous studies based on empirical interatomic potentials. The facility of ceria surfaces to undergo a redox process has been investigated by forcing spin-polarized solutions, which lead to the occupancy of Ce 4f orbitals. These calculations provide evidence that surfaces with low-coordinated Ce cations are likely to be reduced more easily than regular low-index Miller surfaces.Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Causá, Mauro. Università degli Studi di Napoli Federico II; ItaliaFil: Illas, Francesc. Universidad de Barcelona; EspañaAmerican Chemical Society2011-03info: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/11336/64038Branda, Maria Marta; Ferullo, Ricardo; Causá, Mauro; Illas, Francesc; Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory; American Chemical Society; Journal of Physical Chemistry C; 115; 9; 3-2011; 3716-37211932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp111427jinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp111427jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:44:27Zoai:ri.conicet.gov.ar:11336/64038instacron: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 09:44:27.603CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
title Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
spellingShingle Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
Branda, Maria Marta
Cceria
Oxide Surfaces
Gga+U
Dft
title_short Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
title_full Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
title_fullStr Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
title_full_unstemmed Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
title_sort Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
dc.creator.none.fl_str_mv Branda, Maria Marta
Ferullo, Ricardo
Causá, Mauro
Illas, Francesc
author Branda, Maria Marta
author_facet Branda, Maria Marta
Ferullo, Ricardo
Causá, Mauro
Illas, Francesc
author_role author
author2 Ferullo, Ricardo
Causá, Mauro
Illas, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Cceria
Oxide Surfaces
Gga+U
Dft
topic Cceria
Oxide Surfaces
Gga+U
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The relative stability of nine different well defined CeO2 surfaces has been studied by periodic density functional calculations using GGA + U and B3LYP exchange-correlation functional. Both methods consistently predict that CeO2(111) is the most stable surface and also provide a consistent picture of the most stable surfaces which indeed are in agreement with previous studies based on empirical interatomic potentials. The facility of ceria surfaces to undergo a redox process has been investigated by forcing spin-polarized solutions, which lead to the occupancy of Ce 4f orbitals. These calculations provide evidence that surfaces with low-coordinated Ce cations are likely to be reduced more easily than regular low-index Miller surfaces.
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Causá, Mauro. Università degli Studi di Napoli Federico II; Italia
Fil: Illas, Francesc. Universidad de Barcelona; España
description The relative stability of nine different well defined CeO2 surfaces has been studied by periodic density functional calculations using GGA + U and B3LYP exchange-correlation functional. Both methods consistently predict that CeO2(111) is the most stable surface and also provide a consistent picture of the most stable surfaces which indeed are in agreement with previous studies based on empirical interatomic potentials. The facility of ceria surfaces to undergo a redox process has been investigated by forcing spin-polarized solutions, which lead to the occupancy of Ce 4f orbitals. These calculations provide evidence that surfaces with low-coordinated Ce cations are likely to be reduced more easily than regular low-index Miller surfaces.
publishDate 2011
dc.date.none.fl_str_mv 2011-03
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/11336/64038
Branda, Maria Marta; Ferullo, Ricardo; Causá, Mauro; Illas, Francesc; Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory; American Chemical Society; Journal of Physical Chemistry C; 115; 9; 3-2011; 3716-3721
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64038
identifier_str_mv Branda, Maria Marta; Ferullo, Ricardo; Causá, Mauro; Illas, Francesc; Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory; American Chemical Society; Journal of Physical Chemistry C; 115; 9; 3-2011; 3716-3721
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp111427j
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp111427j
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 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 13.13397

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