Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites

Autores
Castellani, Norberto Jorge; Branda, Maria Marta; Neyman, Konstantin; llas, Francesc
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for slabs representing the CeO2(111) surface and a stepped model surface. The surface active sites have been determined and the chemical bond between Au and the underlying substrate quantified by means of analysis of Bader charges and calculated magnetic moments. For most of the active sites involving O atoms at (111) terraces or at the corresponding step edges the adsorption energy is very similar (̃0.7 eV), and adsorbed Au remains essentially neutral. However, the interaction of Au with one of the facets intersecting the (111) terrace is much stronger (2.4 eV), and the adsorbed metal atom is oxidized. The present results permit one to understand the very large effect of nanostructured ceria on the activity of Au supported catalysts reported recently.
Fil: Castellani, Norberto Jorge. 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: 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: Neyman, Konstantin. Universidad de Barcelona; España
Fil: llas, Francesc. Universidad de Barcelona; España. Institucion Catalana de Busqueda y Estudios Avanzados de Barcelona; España
Materia
Dft
Adsorption
Au/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:11336/84501
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface SitesCastellani, Norberto JorgeBranda, Maria MartaNeyman, Konstantinllas, FrancescDftAdsorptionAu/Ceo2https://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for slabs representing the CeO2(111) surface and a stepped model surface. The surface active sites have been determined and the chemical bond between Au and the underlying substrate quantified by means of analysis of Bader charges and calculated magnetic moments. For most of the active sites involving O atoms at (111) terraces or at the corresponding step edges the adsorption energy is very similar (̃0.7 eV), and adsorbed Au remains essentially neutral. However, the interaction of Au with one of the facets intersecting the (111) terrace is much stronger (2.4 eV), and the adsorbed metal atom is oxidized. The present results permit one to understand the very large effect of nanostructured ceria on the activity of Au supported catalysts reported recently.Fil: Castellani, Norberto Jorge. 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: 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: Neyman, Konstantin. Universidad de Barcelona; EspañaFil: llas, Francesc. Universidad de Barcelona; España. Institucion Catalana de Busqueda y Estudios Avanzados de Barcelona; EspañaAmerican Chemical Society2009-03info: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/11336/84501Castellani, Norberto Jorge; Branda, Maria Marta; Neyman, Konstantin; llas, Francesc; Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites; American Chemical Society; Journal of Physical Chemistry C; 113; 12; 3-2009; 4948-49541932-74471932-7455CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp8094352info:eu-repo/semantics/altIdentifier/doi/10.1021/jp8094352info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:11:30Zoai:ri.conicet.gov.ar:11336/84501instacron: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 10:11:30.94CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
title Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
spellingShingle Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
Castellani, Norberto Jorge
Dft
Adsorption
Au/Ceo2
title_short Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
title_full Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
title_fullStr Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
title_full_unstemmed Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
title_sort Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites
dc.creator.none.fl_str_mv Castellani, Norberto Jorge
Branda, Maria Marta
Neyman, Konstantin
llas, Francesc
author Castellani, Norberto Jorge
author_facet Castellani, Norberto Jorge
Branda, Maria Marta
Neyman, Konstantin
llas, Francesc
author_role author
author2 Branda, Maria Marta
Neyman, Konstantin
llas, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Dft
Adsorption
Au/Ceo2
topic Dft
Adsorption
Au/Ceo2
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for slabs representing the CeO2(111) surface and a stepped model surface. The surface active sites have been determined and the chemical bond between Au and the underlying substrate quantified by means of analysis of Bader charges and calculated magnetic moments. For most of the active sites involving O atoms at (111) terraces or at the corresponding step edges the adsorption energy is very similar (̃0.7 eV), and adsorbed Au remains essentially neutral. However, the interaction of Au with one of the facets intersecting the (111) terrace is much stronger (2.4 eV), and the adsorbed metal atom is oxidized. The present results permit one to understand the very large effect of nanostructured ceria on the activity of Au supported catalysts reported recently.
Fil: Castellani, Norberto Jorge. 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: 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: Neyman, Konstantin. Universidad de Barcelona; España
Fil: llas, Francesc. Universidad de Barcelona; España. Institucion Catalana de Busqueda y Estudios Avanzados de Barcelona; España
description Periodic density functional calculations within the LDA+U and GGA+U formalisms have been carried for slabs representing the CeO2(111) surface and a stepped model surface. The surface active sites have been determined and the chemical bond between Au and the underlying substrate quantified by means of analysis of Bader charges and calculated magnetic moments. For most of the active sites involving O atoms at (111) terraces or at the corresponding step edges the adsorption energy is very similar (̃0.7 eV), and adsorbed Au remains essentially neutral. However, the interaction of Au with one of the facets intersecting the (111) terrace is much stronger (2.4 eV), and the adsorbed metal atom is oxidized. The present results permit one to understand the very large effect of nanostructured ceria on the activity of Au supported catalysts reported recently.
publishDate 2009
dc.date.none.fl_str_mv 2009-03
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/11336/84501
Castellani, Norberto Jorge; Branda, Maria Marta; Neyman, Konstantin; llas, Francesc; Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites; American Chemical Society; Journal of Physical Chemistry C; 113; 12; 3-2009; 4948-4954
1932-7447
1932-7455
CONICET Digital
CONICET
url http://hdl.handle.net/11336/84501
identifier_str_mv Castellani, Norberto Jorge; Branda, Maria Marta; Neyman, Konstantin; llas, Francesc; Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites; American Chemical Society; Journal of Physical Chemistry C; 113; 12; 3-2009; 4948-4954
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/10.1021/jp8094352
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp8094352
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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