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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/29780
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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 Técnicas2025-09-03T09:45:23Zoai: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:34982025-09-03 09:45:24.116CONICET 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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1842268728206557184 |
score |
13.13397 |