Formation of nitric oxide dimers on MgO-supported gold particles

Autores
Fuente, Silvia Andrea; Fortunato, Leandro Federico; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Ferullo, Ricardo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2O 2) on Au atoms, dimers and trimers adsorbed on regular O 2 - sites and neutral oxygen vacancies (F s sites) of the MgO(100) surface. The study of the N 2O 2 species is of great interest since it has been detected in the NO reduction reaction as an intermediate towards the formation of N 2O. We found that the coupling of a NO molecule with a previously adsorbed one on Au/MgO is energetically favorable on Au 1 and Au 3, but unfavorable on Au 2. The stability of N 2O 2 is in direct relation with the amount of charge taken from the support. Furthermore, one of the N - O bonds can be activated as a result of the attraction between the negatively charged NO dimer and the ionic oxide surface. In fact, for Au 1 anchored on the F s site a barrierless reaction occurs between N 2O 2 and a third NO molecule, forming adsorbed N 2O and NO 2. © 2012 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
Fil: Fortunato, Leandro Federico. 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
Fil: Ferullo, Ricardo. 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
Materia
Au/Mgo
Cluster Model
Dft
Gold Clusters
N 2o 2
Nitric Oxide
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:11336/64846
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/64846
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Formation of nitric oxide dimers on MgO-supported gold particlesFuente, Silvia AndreaFortunato, Leandro FedericoDomancich, Nicolás FernandoCastellani, Norberto JorgeFerullo, RicardoAu/MgoCluster ModelDftGold ClustersN 2o 2Nitric Oxidehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2O 2) on Au atoms, dimers and trimers adsorbed on regular O 2 - sites and neutral oxygen vacancies (F s sites) of the MgO(100) surface. The study of the N 2O 2 species is of great interest since it has been detected in the NO reduction reaction as an intermediate towards the formation of N 2O. We found that the coupling of a NO molecule with a previously adsorbed one on Au/MgO is energetically favorable on Au 1 and Au 3, but unfavorable on Au 2. The stability of N 2O 2 is in direct relation with the amount of charge taken from the support. Furthermore, one of the N - O bonds can be activated as a result of the attraction between the negatively charged NO dimer and the ionic oxide surface. In fact, for Au 1 anchored on the F s site a barrierless reaction occurs between N 2O 2 and a third NO molecule, forming adsorbed N 2O and NO 2. © 2012 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; ArgentinaFil: Fortunato, Leandro Federico. 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; ArgentinaFil: Ferullo, Ricardo. 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; ArgentinaElsevier Science2012-12info: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/11336/64846Fuente, Silvia Andrea; Fortunato, Leandro Federico; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Ferullo, Ricardo; Formation of nitric oxide dimers on MgO-supported gold particles; Elsevier Science; Surface Science; 606; 23-24; 12-2012; 1948-19530039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2012.08.003info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602812002920info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:55:10Zoai:ri.conicet.gov.ar:11336/64846instacron: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 09:55:10.67CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Formation of nitric oxide dimers on MgO-supported gold particles
title Formation of nitric oxide dimers on MgO-supported gold particles
spellingShingle Formation of nitric oxide dimers on MgO-supported gold particles
Fuente, Silvia Andrea
Au/Mgo
Cluster Model
Dft
Gold Clusters
N 2o 2
Nitric Oxide
title_short Formation of nitric oxide dimers on MgO-supported gold particles
title_full Formation of nitric oxide dimers on MgO-supported gold particles
title_fullStr Formation of nitric oxide dimers on MgO-supported gold particles
title_full_unstemmed Formation of nitric oxide dimers on MgO-supported gold particles
title_sort Formation of nitric oxide dimers on MgO-supported gold particles
dc.creator.none.fl_str_mv Fuente, Silvia Andrea
Fortunato, Leandro Federico
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
Ferullo, Ricardo
author Fuente, Silvia Andrea
author_facet Fuente, Silvia Andrea
Fortunato, Leandro Federico
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
Ferullo, Ricardo
author_role author
author2 Fortunato, Leandro Federico
Domancich, Nicolás Fernando
Castellani, Norberto Jorge
Ferullo, Ricardo
author2_role author
author
author
author
dc.subject.none.fl_str_mv Au/Mgo
Cluster Model
Dft
Gold Clusters
N 2o 2
Nitric Oxide
topic Au/Mgo
Cluster Model
Dft
Gold Clusters
N 2o 2
Nitric Oxide
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2O 2) on Au atoms, dimers and trimers adsorbed on regular O 2 - sites and neutral oxygen vacancies (F s sites) of the MgO(100) surface. The study of the N 2O 2 species is of great interest since it has been detected in the NO reduction reaction as an intermediate towards the formation of N 2O. We found that the coupling of a NO molecule with a previously adsorbed one on Au/MgO is energetically favorable on Au 1 and Au 3, but unfavorable on Au 2. The stability of N 2O 2 is in direct relation with the amount of charge taken from the support. Furthermore, one of the N - O bonds can be activated as a result of the attraction between the negatively charged NO dimer and the ionic oxide surface. In fact, for Au 1 anchored on the F s site a barrierless reaction occurs between N 2O 2 and a third NO molecule, forming adsorbed N 2O and NO 2. © 2012 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
Fil: Fortunato, Leandro Federico. 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
Fil: Ferullo, Ricardo. 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
description We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2O 2) on Au atoms, dimers and trimers adsorbed on regular O 2 - sites and neutral oxygen vacancies (F s sites) of the MgO(100) surface. The study of the N 2O 2 species is of great interest since it has been detected in the NO reduction reaction as an intermediate towards the formation of N 2O. We found that the coupling of a NO molecule with a previously adsorbed one on Au/MgO is energetically favorable on Au 1 and Au 3, but unfavorable on Au 2. The stability of N 2O 2 is in direct relation with the amount of charge taken from the support. Furthermore, one of the N - O bonds can be activated as a result of the attraction between the negatively charged NO dimer and the ionic oxide surface. In fact, for Au 1 anchored on the F s site a barrierless reaction occurs between N 2O 2 and a third NO molecule, forming adsorbed N 2O and NO 2. © 2012 Elsevier B.V. All rights reserved.
publishDate 2012
dc.date.none.fl_str_mv 2012-12
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/11336/64846
Fuente, Silvia Andrea; Fortunato, Leandro Federico; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Ferullo, Ricardo; Formation of nitric oxide dimers on MgO-supported gold particles; Elsevier Science; Surface Science; 606; 23-24; 12-2012; 1948-1953
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64846
identifier_str_mv Fuente, Silvia Andrea; Fortunato, Leandro Federico; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Ferullo, Ricardo; Formation of nitric oxide dimers on MgO-supported gold particles; Elsevier Science; Surface Science; 606; 23-24; 12-2012; 1948-1953
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.2012.08.003
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602812002920
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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score 13.070432

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