Theoretical study of N2O2 interaction with BaO(100) surface

Autores
Ferullo, Ricardo; Fuente, Silvia Andrea; Branda, Maria Marta; Castellani, Norberto Jorge
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the adsorption of the NO dimer on BaO(1 0 0) was studied using the density functional theory (DFT). N2O2 interacts with the surface mainly in three different ways. In the more favoured orientation it adsorbs N-down forming a partially covalent bond with the surface with a charge electron delocalization over the adsorbate. In Tilted and O-down orientations, the dimer interacts in an electrostatic way with the surface Ba cations. The latter bonding modes are possible because an almost full electronic transfer from BaO to N2O2 takes place, producing the N2 species. In all these cases, the N–N distance of dimer decreases substantially due to the occupation of its 2b1 orbital, which has a very strong N–N bonding character. The results suggest that the formation of NO dimer should take place only at relatively high NO coverages.
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
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: 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: 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
Bao
N2o2
Dft
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:11336/70686
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of N2O2 interaction with BaO(100) surfaceFerullo, RicardoFuente, Silvia AndreaBranda, Maria MartaCastellani, Norberto JorgeBaoN2o2Dfthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, the adsorption of the NO dimer on BaO(1 0 0) was studied using the density functional theory (DFT). N2O2 interacts with the surface mainly in three different ways. In the more favoured orientation it adsorbs N-down forming a partially covalent bond with the surface with a charge electron delocalization over the adsorbate. In Tilted and O-down orientations, the dimer interacts in an electrostatic way with the surface Ba cations. The latter bonding modes are possible because an almost full electronic transfer from BaO to N2O2 takes place, producing the N2 species. In all these cases, the N–N distance of dimer decreases substantially due to the occupation of its 2b1 orbital, which has a very strong N–N bonding character. The results suggest that the formation of NO dimer should take place only at relatively high NO coverages.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; ArgentinaFil: 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: 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: 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 Science2007-12info: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/11336/70686Ferullo, Ricardo; Fuente, Silvia Andrea; Branda, Maria Marta; Castellani, Norberto Jorge; Theoretical study of N2O2 interaction with BaO(100) surface; Elsevier Science; Journal of Molecular Structure Theochem; 818; 1-3; 12-2007; 57-640166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2007.05.001info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128007003363info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:05:09Zoai:ri.conicet.gov.ar:11336/70686instacron: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:34982025-09-10 13:05:09.801CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of N2O2 interaction with BaO(100) surface
title Theoretical study of N2O2 interaction with BaO(100) surface
spellingShingle Theoretical study of N2O2 interaction with BaO(100) surface
Ferullo, Ricardo
Bao
N2o2
Dft
title_short Theoretical study of N2O2 interaction with BaO(100) surface
title_full Theoretical study of N2O2 interaction with BaO(100) surface
title_fullStr Theoretical study of N2O2 interaction with BaO(100) surface
title_full_unstemmed Theoretical study of N2O2 interaction with BaO(100) surface
title_sort Theoretical study of N2O2 interaction with BaO(100) surface
dc.creator.none.fl_str_mv Ferullo, Ricardo
Fuente, Silvia Andrea
Branda, Maria Marta
Castellani, Norberto Jorge
author Ferullo, Ricardo
author_facet Ferullo, Ricardo
Fuente, Silvia Andrea
Branda, Maria Marta
Castellani, Norberto Jorge
author_role author
author2 Fuente, Silvia Andrea
Branda, Maria Marta
Castellani, Norberto Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Bao
N2o2
Dft
topic Bao
N2o2
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, the adsorption of the NO dimer on BaO(1 0 0) was studied using the density functional theory (DFT). N2O2 interacts with the surface mainly in three different ways. In the more favoured orientation it adsorbs N-down forming a partially covalent bond with the surface with a charge electron delocalization over the adsorbate. In Tilted and O-down orientations, the dimer interacts in an electrostatic way with the surface Ba cations. The latter bonding modes are possible because an almost full electronic transfer from BaO to N2O2 takes place, producing the N2 species. In all these cases, the N–N distance of dimer decreases substantially due to the occupation of its 2b1 orbital, which has a very strong N–N bonding character. The results suggest that the formation of NO dimer should take place only at relatively high NO coverages.
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
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: 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: 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 In this work, the adsorption of the NO dimer on BaO(1 0 0) was studied using the density functional theory (DFT). N2O2 interacts with the surface mainly in three different ways. In the more favoured orientation it adsorbs N-down forming a partially covalent bond with the surface with a charge electron delocalization over the adsorbate. In Tilted and O-down orientations, the dimer interacts in an electrostatic way with the surface Ba cations. The latter bonding modes are possible because an almost full electronic transfer from BaO to N2O2 takes place, producing the N2 species. In all these cases, the N–N distance of dimer decreases substantially due to the occupation of its 2b1 orbital, which has a very strong N–N bonding character. The results suggest that the formation of NO dimer should take place only at relatively high NO coverages.
publishDate 2007
dc.date.none.fl_str_mv 2007-12
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/11336/70686
Ferullo, Ricardo; Fuente, Silvia Andrea; Branda, Maria Marta; Castellani, Norberto Jorge; Theoretical study of N2O2 interaction with BaO(100) surface; Elsevier Science; Journal of Molecular Structure Theochem; 818; 1-3; 12-2007; 57-64
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70686
identifier_str_mv Ferullo, Ricardo; Fuente, Silvia Andrea; Branda, Maria Marta; Castellani, Norberto Jorge; Theoretical study of N2O2 interaction with BaO(100) surface; Elsevier Science; Journal of Molecular Structure Theochem; 818; 1-3; 12-2007; 57-64
0166-1280
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.theochem.2007.05.001
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128007003363
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 12.993085

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