Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface

Autores
Branda, Maria Marta; Hernández, Norge C.; Fernández Sanz, J.; Illas, Francesc
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has been investigated within the LDA+U and GGA+U density functional theory approaches using different U values and periodic slab surface models. For the interaction of Cu and Ag with this surface the different methods consistently predict the same qualitative description of stable active sites, the same order of stability and the oxidized character of adsorbed Cu and Ag. For the case of Au the description is more method dependent due to the nearly degeneracy between the solutions between cationic and neutral Au, in agreement with a recent study. The present results are indicative of the strength and limitations of the present density functional theory approaches.
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: Hernández, Norge C.. Universidad de Barcelona; España
Fil: Fernández Sanz, J.. Universidad de Sevilla; España
Fil: Illas, Francesc. Universidad de Barcelona; España
Materia
Dft
Au
Ag
Ceo2
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:11336/68614
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surfaceBranda, Maria MartaHernández, Norge C.Fernández Sanz, J.Illas, FrancescDftAuAgCeo2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has been investigated within the LDA+U and GGA+U density functional theory approaches using different U values and periodic slab surface models. For the interaction of Cu and Ag with this surface the different methods consistently predict the same qualitative description of stable active sites, the same order of stability and the oxidized character of adsorbed Cu and Ag. For the case of Au the description is more method dependent due to the nearly degeneracy between the solutions between cationic and neutral Au, in agreement with a recent study. The present results are indicative of the strength and limitations of the present density functional theory approaches.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: Hernández, Norge C.. Universidad de Barcelona; EspañaFil: Fernández Sanz, J.. Universidad de Sevilla; EspañaFil: Illas, Francesc. Universidad de Barcelona; EspañaAmerican Chemical Society2010-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/68614Branda, Maria Marta; Hernández, Norge C.; Fernández Sanz, J.; Illas, Francesc; Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface; American Chemical Society; Journal of Physical Chemistry C; 114; 4; 2-2010; 1934-19411932-74471932-7455CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp910782rinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp910782rinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:01Zoai:ri.conicet.gov.ar:11336/68614instacron: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 09:53:01.742CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
title Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
spellingShingle Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
Branda, Maria Marta
Dft
Au
Ag
Ceo2
title_short Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
title_full Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
title_fullStr Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
title_full_unstemmed Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
title_sort Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface
dc.creator.none.fl_str_mv Branda, Maria Marta
Hernández, Norge C.
Fernández Sanz, J.
Illas, Francesc
author Branda, Maria Marta
author_facet Branda, Maria Marta
Hernández, Norge C.
Fernández Sanz, J.
Illas, Francesc
author_role author
author2 Hernández, Norge C.
Fernández Sanz, J.
Illas, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Dft
Au
Ag
Ceo2
topic Dft
Au
Ag
Ceo2
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has been investigated within the LDA+U and GGA+U density functional theory approaches using different U values and periodic slab surface models. For the interaction of Cu and Ag with this surface the different methods consistently predict the same qualitative description of stable active sites, the same order of stability and the oxidized character of adsorbed Cu and Ag. For the case of Au the description is more method dependent due to the nearly degeneracy between the solutions between cationic and neutral Au, in agreement with a recent study. The present results are indicative of the strength and limitations of the present density functional theory approaches.
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: Hernández, Norge C.. Universidad de Barcelona; España
Fil: Fernández Sanz, J.. Universidad de Sevilla; España
Fil: Illas, Francesc. Universidad de Barcelona; España
description The interaction of Cu, Ag, and Au atoms with the regular terrace sites of the CeO2(111) surface has been investigated within the LDA+U and GGA+U density functional theory approaches using different U values and periodic slab surface models. For the interaction of Cu and Ag with this surface the different methods consistently predict the same qualitative description of stable active sites, the same order of stability and the oxidized character of adsorbed Cu and Ag. For the case of Au the description is more method dependent due to the nearly degeneracy between the solutions between cationic and neutral Au, in agreement with a recent study. The present results are indicative of the strength and limitations of the present density functional theory approaches.
publishDate 2010
dc.date.none.fl_str_mv 2010-02
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/11336/68614
Branda, Maria Marta; Hernández, Norge C.; Fernández Sanz, J.; Illas, Francesc; Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface; American Chemical Society; Journal of Physical Chemistry C; 114; 4; 2-2010; 1934-1941
1932-7447
1932-7455
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68614
identifier_str_mv Branda, Maria Marta; Hernández, Norge C.; Fernández Sanz, J.; Illas, Francesc; Density functional theory study of the interaction of Cu, Ag, and Au atoms with the regular CeO2 (111) surface; American Chemical Society; Journal of Physical Chemistry C; 114; 4; 2-2010; 1934-1941
1932-7447
1932-7455
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://pubs.acs.org/doi/abs/10.1021/jp910782r
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp910782r
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
_version_ 1842269196188123136
score 13.13397

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