NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory

Autores
Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of NCO over two types of surface defects on silica surface, Si• and Si-O•, were studied using the density functional theory formalism. The adsorption is preferred on Si• site in agreement with experimental results. The NCO adsorption is also studied over atomic and dimer copper deposited on silica defects and, for comparison reasons, on free Cu and Cu2. While in the first case the support does not affect the Cu-NCO bonding, it enhances that interaction in the second case. This behaviour is related to the higher charge transfer from the dimer to NCO, which produces a strong Cu-NCO bonding which has an important ionic character. Besides, the adsorbate modifies the metal-support interaction due to an electrostatic bond enhancement between the terminal Cu atom and a regular bridging O atom of the silica surface. The NCO asymmetric stretching frequencies were also calculated and analysed.
Fil: Ferullo, Ricardo. Universidad Nacional del Sur. Departamento de Física; 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: Castellani, Norberto Jorge. Universidad Nacional del Sur. Departamento de Física; 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
Materia
CU CATALYSTS
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL-SUPPORT INTERACTION
NCO 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:11336/96902
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theoryFerullo, RicardoCastellani, Norberto JorgeCU CATALYSTSCU/SIO2DENSITY FUNCTIONAL THEORYMETAL-SUPPORT INTERACTIONNCO ADSORPTIONhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The adsorption of NCO over two types of surface defects on silica surface, Si• and Si-O•, were studied using the density functional theory formalism. The adsorption is preferred on Si• site in agreement with experimental results. The NCO adsorption is also studied over atomic and dimer copper deposited on silica defects and, for comparison reasons, on free Cu and Cu2. While in the first case the support does not affect the Cu-NCO bonding, it enhances that interaction in the second case. This behaviour is related to the higher charge transfer from the dimer to NCO, which produces a strong Cu-NCO bonding which has an important ionic character. Besides, the adsorbate modifies the metal-support interaction due to an electrostatic bond enhancement between the terminal Cu atom and a regular bridging O atom of the silica surface. The NCO asymmetric stretching frequencies were also calculated and analysed.Fil: Ferullo, Ricardo. Universidad Nacional del Sur. Departamento de Física; 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: Castellani, Norberto Jorge. Universidad Nacional del Sur. Departamento de Física; 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; ArgentinaElsevier Science2004-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96902Ferullo, Ricardo; Castellani, Norberto Jorge; NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 221; 1-2; 11-2004; 155-1621381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2004.06.027info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116904004388info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:11:00Zoai:ri.conicet.gov.ar:11336/96902instacron: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 10:11:01.226CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
title NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
spellingShingle NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
Ferullo, Ricardo
CU CATALYSTS
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL-SUPPORT INTERACTION
NCO ADSORPTION
title_short NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
title_full NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
title_fullStr NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
title_full_unstemmed NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
title_sort NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
dc.creator.none.fl_str_mv Ferullo, Ricardo
Castellani, Norberto Jorge
author Ferullo, Ricardo
author_facet Ferullo, Ricardo
Castellani, Norberto Jorge
author_role author
author2 Castellani, Norberto Jorge
author2_role author
dc.subject.none.fl_str_mv CU CATALYSTS
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL-SUPPORT INTERACTION
NCO ADSORPTION
topic CU CATALYSTS
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL-SUPPORT INTERACTION
NCO ADSORPTION
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The adsorption of NCO over two types of surface defects on silica surface, Si• and Si-O•, were studied using the density functional theory formalism. The adsorption is preferred on Si• site in agreement with experimental results. The NCO adsorption is also studied over atomic and dimer copper deposited on silica defects and, for comparison reasons, on free Cu and Cu2. While in the first case the support does not affect the Cu-NCO bonding, it enhances that interaction in the second case. This behaviour is related to the higher charge transfer from the dimer to NCO, which produces a strong Cu-NCO bonding which has an important ionic character. Besides, the adsorbate modifies the metal-support interaction due to an electrostatic bond enhancement between the terminal Cu atom and a regular bridging O atom of the silica surface. The NCO asymmetric stretching frequencies were also calculated and analysed.
Fil: Ferullo, Ricardo. Universidad Nacional del Sur. Departamento de Física; 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: Castellani, Norberto Jorge. Universidad Nacional del Sur. Departamento de Física; 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
description The adsorption of NCO over two types of surface defects on silica surface, Si• and Si-O•, were studied using the density functional theory formalism. The adsorption is preferred on Si• site in agreement with experimental results. The NCO adsorption is also studied over atomic and dimer copper deposited on silica defects and, for comparison reasons, on free Cu and Cu2. While in the first case the support does not affect the Cu-NCO bonding, it enhances that interaction in the second case. This behaviour is related to the higher charge transfer from the dimer to NCO, which produces a strong Cu-NCO bonding which has an important ionic character. Besides, the adsorbate modifies the metal-support interaction due to an electrostatic bond enhancement between the terminal Cu atom and a regular bridging O atom of the silica surface. The NCO asymmetric stretching frequencies were also calculated and analysed.
publishDate 2004
dc.date.none.fl_str_mv 2004-11
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/11336/96902
Ferullo, Ricardo; Castellani, Norberto Jorge; NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 221; 1-2; 11-2004; 155-162
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96902
identifier_str_mv Ferullo, Ricardo; Castellani, Norberto Jorge; NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 221; 1-2; 11-2004; 155-162
1381-1169
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.molcata.2004.06.027
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116904004388
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
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 12.885934

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