Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

Autores
Pascucci, Bruno; Otero, Guadalupe Sol; Belelli, Patricia Gabriela; Illas, F.; Branda, Maria Marta
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The reactivity of Cu, Ag, and Au nanoparticles and of the corresponding (111) surfaces of these elements toward CO oxidation and NO2 reduction has been investigated by means of DFT and DFT-D calculations. The co-adsorption energies of CO and O on Ag and Au surfaces are smaller than that corresponding to Cu surface but the oxidation reaction is energetically more favored for the heavier metals. The adsorption energy of NO2, Eads, is about 50 % larger on nanoparticles than on the metal perfect surfaces, following the almost general rule stating that the lower coordinated sites are those where the interaction is the largest. Interestingly for the co-adsorption and oxidation of CO an increase of reactivity is found for the Au nanoparticles, which is attributed to the large number of low coordinated sites due to the specific shape of this nanoparticle induced by the adsorbates.
Fil: Pascucci, Bruno. 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: Otero, Guadalupe Sol. 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: Belelli, Patricia Gabriela. 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: Illas, F.. Universidad de Barcelona; España
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
Materia
Nanoparticles
Co
No2
Au
Ag
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:11336/29780
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reductionPascucci, BrunoOtero, Guadalupe SolBelelli, Patricia GabrielaIllas, F.Branda, Maria MartaNanoparticlesCoNo2AuAghttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2The reactivity of Cu, Ag, and Au nanoparticles and of the corresponding (111) surfaces of these elements toward CO oxidation and NO2 reduction has been investigated by means of DFT and DFT-D calculations. The co-adsorption energies of CO and O on Ag and Au surfaces are smaller than that corresponding to Cu surface but the oxidation reaction is energetically more favored for the heavier metals. The adsorption energy of NO2, Eads, is about 50 % larger on nanoparticles than on the metal perfect surfaces, following the almost general rule stating that the lower coordinated sites are those where the interaction is the largest. Interestingly for the co-adsorption and oxidation of CO an increase of reactivity is found for the Au nanoparticles, which is attributed to the large number of low coordinated sites due to the specific shape of this nanoparticle induced by the adsorbates.Fil: Pascucci, Bruno. 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: Otero, Guadalupe Sol. 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: Belelli, Patricia Gabriela. 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: Illas, F.. Universidad de Barcelona; EspañaFil: 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; ArgentinaSpringer2014-08info: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/11336/29780Pascucci, Bruno; Otero, Guadalupe Sol; Belelli, Patricia Gabriela; Illas, F.; Branda, Maria Marta; Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction; Springer; Journal of Molecular Modeling; 20; 8-2014; 2448-24591610-29400948-5023CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-014-2448-5info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-014-2448-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:53Zoai:ri.conicet.gov.ar:11336/29780instacron: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:34982025-09-29 09:35:54.02CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
title Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
spellingShingle Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
Pascucci, Bruno
Nanoparticles
Co
No2
Au
Ag
title_short Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
title_full Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
title_fullStr Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
title_full_unstemmed Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
title_sort Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
dc.creator.none.fl_str_mv Pascucci, Bruno
Otero, Guadalupe Sol
Belelli, Patricia Gabriela
Illas, F.
Branda, Maria Marta
author Pascucci, Bruno
author_facet Pascucci, Bruno
Otero, Guadalupe Sol
Belelli, Patricia Gabriela
Illas, F.
Branda, Maria Marta
author_role author
author2 Otero, Guadalupe Sol
Belelli, Patricia Gabriela
Illas, F.
Branda, Maria Marta
author2_role author
author
author
author
dc.subject.none.fl_str_mv Nanoparticles
Co
No2
Au
Ag
topic Nanoparticles
Co
No2
Au
Ag
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The reactivity of Cu, Ag, and Au nanoparticles and of the corresponding (111) surfaces of these elements toward CO oxidation and NO2 reduction has been investigated by means of DFT and DFT-D calculations. The co-adsorption energies of CO and O on Ag and Au surfaces are smaller than that corresponding to Cu surface but the oxidation reaction is energetically more favored for the heavier metals. The adsorption energy of NO2, Eads, is about 50 % larger on nanoparticles than on the metal perfect surfaces, following the almost general rule stating that the lower coordinated sites are those where the interaction is the largest. Interestingly for the co-adsorption and oxidation of CO an increase of reactivity is found for the Au nanoparticles, which is attributed to the large number of low coordinated sites due to the specific shape of this nanoparticle induced by the adsorbates.
Fil: Pascucci, Bruno. 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: Otero, Guadalupe Sol. 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: Belelli, Patricia Gabriela. 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: Illas, F.. Universidad de Barcelona; España
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
description The reactivity of Cu, Ag, and Au nanoparticles and of the corresponding (111) surfaces of these elements toward CO oxidation and NO2 reduction has been investigated by means of DFT and DFT-D calculations. The co-adsorption energies of CO and O on Ag and Au surfaces are smaller than that corresponding to Cu surface but the oxidation reaction is energetically more favored for the heavier metals. The adsorption energy of NO2, Eads, is about 50 % larger on nanoparticles than on the metal perfect surfaces, following the almost general rule stating that the lower coordinated sites are those where the interaction is the largest. Interestingly for the co-adsorption and oxidation of CO an increase of reactivity is found for the Au nanoparticles, which is attributed to the large number of low coordinated sites due to the specific shape of this nanoparticle induced by the adsorbates.
publishDate 2014
dc.date.none.fl_str_mv 2014-08
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/11336/29780
Pascucci, Bruno; Otero, Guadalupe Sol; Belelli, Patricia Gabriela; Illas, F.; Branda, Maria Marta; Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction; Springer; Journal of Molecular Modeling; 20; 8-2014; 2448-2459
1610-2940
0948-5023
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29780
identifier_str_mv Pascucci, Bruno; Otero, Guadalupe Sol; Belelli, Patricia Gabriela; Illas, F.; Branda, Maria Marta; Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction; Springer; Journal of Molecular Modeling; 20; 8-2014; 2448-2459
1610-2940
0948-5023
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-014-2448-5
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-014-2448-5
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 Springer
publisher.none.fl_str_mv Springer
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 13.069144

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