Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO

Autores
Fuente, Silvia Andrea; Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of nitric oxide (NO) on Aun (n = 1-3) particles deposited on anionic (O2-) sites of MgO has been studied using the DFT (Density Functional Theory) approach. The regular O2- sites of MgO(100) and the sites in edge and corner topological defects with high symmetry of MgO were considered. The adhesion energy of Aun to MgO is larger for Au2 and Au3 due to higher polarization effects. On the other hand, the interaction strength of NO with supported Aun particles depends mainly on the electronic configuration (open or closed shell) of the particle; the Au particles with odd number of atoms show larger NO binding energies. A comparison was performed with the reactivity of free Au n particles. From this, it is possible to conclude that the support enhances the NO-Aun bonding strength for the monomer, weakens this interaction in the case of the dimer, and does not have an effect in the trimers. Besides, the NO-Aun bonding is essentially insensitive to the coordination of the anionic site where the Aun particle is linked. A large red-shift of the N-O stretching frequency was obtained, particularly for the Au particles with odd number of atoms, due to a negative charge transfer from Au to NO. © 2010 Elsevier B.V. All rights reserved.
Fil: Fuente, Silvia Andrea. 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. 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: Ferullo, Ricardo. 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. 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: Domancich, Nicolás Fernando. 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: 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
Materia
Au/Mgo
Cluster Model
Dft
Model Catalysts
Nitric Oxide
No Adsorption
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:11336/64076
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/64076
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgOFuente, Silvia AndreaFerullo, RicardoDomancich, Nicolás FernandoCastellani, Norberto JorgeAu/MgoCluster ModelDftModel CatalystsNitric OxideNo Adsorptionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of nitric oxide (NO) on Aun (n = 1-3) particles deposited on anionic (O2-) sites of MgO has been studied using the DFT (Density Functional Theory) approach. The regular O2- sites of MgO(100) and the sites in edge and corner topological defects with high symmetry of MgO were considered. The adhesion energy of Aun to MgO is larger for Au2 and Au3 due to higher polarization effects. On the other hand, the interaction strength of NO with supported Aun particles depends mainly on the electronic configuration (open or closed shell) of the particle; the Au particles with odd number of atoms show larger NO binding energies. A comparison was performed with the reactivity of free Au n particles. From this, it is possible to conclude that the support enhances the NO-Aun bonding strength for the monomer, weakens this interaction in the case of the dimer, and does not have an effect in the trimers. Besides, the NO-Aun bonding is essentially insensitive to the coordination of the anionic site where the Aun particle is linked. A large red-shift of the N-O stretching frequency was obtained, particularly for the Au particles with odd number of atoms, due to a negative charge transfer from Au to NO. © 2010 Elsevier B.V. All rights reserved.Fil: Fuente, Silvia Andrea. 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. 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: Ferullo, Ricardo. 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. 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: Domancich, Nicolás Fernando. 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: 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; ArgentinaElsevier Science2011-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/64076Fuente, Silvia Andrea; Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO; Elsevier Science; Surface Science; 605; 1-2; 1-2011; 81-880039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2010.10.003info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602810004000info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:25:21Zoai:ri.conicet.gov.ar:11336/64076instacron: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 10:25:21.811CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
title Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
spellingShingle Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
Fuente, Silvia Andrea
Au/Mgo
Cluster Model
Dft
Model Catalysts
Nitric Oxide
No Adsorption
title_short Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
title_full Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
title_fullStr Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
title_full_unstemmed Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
title_sort Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
dc.creator.none.fl_str_mv Fuente, Silvia Andrea
Ferullo, Ricardo
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
author Fuente, Silvia Andrea
author_facet Fuente, Silvia Andrea
Ferullo, Ricardo
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
author_role author
author2 Ferullo, Ricardo
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Au/Mgo
Cluster Model
Dft
Model Catalysts
Nitric Oxide
No Adsorption
topic Au/Mgo
Cluster Model
Dft
Model Catalysts
Nitric Oxide
No Adsorption
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 adsorption of nitric oxide (NO) on Aun (n = 1-3) particles deposited on anionic (O2-) sites of MgO has been studied using the DFT (Density Functional Theory) approach. The regular O2- sites of MgO(100) and the sites in edge and corner topological defects with high symmetry of MgO were considered. The adhesion energy of Aun to MgO is larger for Au2 and Au3 due to higher polarization effects. On the other hand, the interaction strength of NO with supported Aun particles depends mainly on the electronic configuration (open or closed shell) of the particle; the Au particles with odd number of atoms show larger NO binding energies. A comparison was performed with the reactivity of free Au n particles. From this, it is possible to conclude that the support enhances the NO-Aun bonding strength for the monomer, weakens this interaction in the case of the dimer, and does not have an effect in the trimers. Besides, the NO-Aun bonding is essentially insensitive to the coordination of the anionic site where the Aun particle is linked. A large red-shift of the N-O stretching frequency was obtained, particularly for the Au particles with odd number of atoms, due to a negative charge transfer from Au to NO. © 2010 Elsevier B.V. All rights reserved.
Fil: Fuente, Silvia Andrea. 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. 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: Ferullo, Ricardo. 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. 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: Domancich, Nicolás Fernando. 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: 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
description The adsorption of nitric oxide (NO) on Aun (n = 1-3) particles deposited on anionic (O2-) sites of MgO has been studied using the DFT (Density Functional Theory) approach. The regular O2- sites of MgO(100) and the sites in edge and corner topological defects with high symmetry of MgO were considered. The adhesion energy of Aun to MgO is larger for Au2 and Au3 due to higher polarization effects. On the other hand, the interaction strength of NO with supported Aun particles depends mainly on the electronic configuration (open or closed shell) of the particle; the Au particles with odd number of atoms show larger NO binding energies. A comparison was performed with the reactivity of free Au n particles. From this, it is possible to conclude that the support enhances the NO-Aun bonding strength for the monomer, weakens this interaction in the case of the dimer, and does not have an effect in the trimers. Besides, the NO-Aun bonding is essentially insensitive to the coordination of the anionic site where the Aun particle is linked. A large red-shift of the N-O stretching frequency was obtained, particularly for the Au particles with odd number of atoms, due to a negative charge transfer from Au to NO. © 2010 Elsevier B.V. All rights reserved.
publishDate 2011
dc.date.none.fl_str_mv 2011-01
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/11336/64076
Fuente, Silvia Andrea; Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO; Elsevier Science; Surface Science; 605; 1-2; 1-2011; 81-88
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64076
identifier_str_mv Fuente, Silvia Andrea; Ferullo, Ricardo; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO; Elsevier Science; Surface Science; 605; 1-2; 1-2011; 81-88
0039-6028
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2010.10.003
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602810004000
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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