A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2

Autores
Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of CO over monomer, dimer and trimer of copper deposited on a SiO defect on silica surface was studied using the density functional theory formalism (DFT). The results indicate that the CO adsorption strength follows this order: Cu1 > Cu2 ≥ Cu3. With respect to the CO vibrational frequencies, whereas for closed-shell systems (Cu1/SiO2, Cu3/SiO 2 and Cu2O) the CO molecule shows, in comparison with free CO, the lower frequency shifts, for the open-shell system (Cu2/SiO2) it produces the higher frequency shift. This behavior could be related with the variation of polarizabilities due to the interaction of CO with Cu n/SiO2. The signal at 2130 cm-1 experimentally observed for reduced Cu/SiO2 catalysts could be assigned to the CO adsorption on a partially electropositive atomic Cu linked to a SiO site. © 2005 Elsevier B.V. All rights reserved.
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Co Adsorption
Cu/Sio2
Density Functional Theory
Metal-Support Interaction
Small Cu Particles
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:11336/72550
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/72550
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2Ferullo, RicardoCastellani, Norberto JorgeCo AdsorptionCu/Sio2Density Functional TheoryMetal-Support InteractionSmall Cu Particleshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of CO over monomer, dimer and trimer of copper deposited on a SiO defect on silica surface was studied using the density functional theory formalism (DFT). The results indicate that the CO adsorption strength follows this order: Cu1 > Cu2 ≥ Cu3. With respect to the CO vibrational frequencies, whereas for closed-shell systems (Cu1/SiO2, Cu3/SiO 2 and Cu2O) the CO molecule shows, in comparison with free CO, the lower frequency shifts, for the open-shell system (Cu2/SiO2) it produces the higher frequency shift. This behavior could be related with the variation of polarizabilities due to the interaction of CO with Cu n/SiO2. The signal at 2130 cm-1 experimentally observed for reduced Cu/SiO2 catalysts could be assigned to the CO adsorption on a partially electropositive atomic Cu linked to a SiO site. © 2005 Elsevier B.V. All rights reserved.Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaElsevier Science2005-06info: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/11336/72550Ferullo, Ricardo; Castellani, Norberto Jorge; A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 234; 1-2; 6-2005; 121-1271381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2005.03.001info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1381116905001718info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:20Zoai:ri.conicet.gov.ar:11336/72550instacron: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 10:05:20.806CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
title A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
spellingShingle A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
Ferullo, Ricardo
Co Adsorption
Cu/Sio2
Density Functional Theory
Metal-Support Interaction
Small Cu Particles
title_short A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
title_full A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
title_fullStr A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
title_full_unstemmed A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
title_sort A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2
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 Co Adsorption
Cu/Sio2
Density Functional Theory
Metal-Support Interaction
Small Cu Particles
topic Co Adsorption
Cu/Sio2
Density Functional Theory
Metal-Support Interaction
Small Cu Particles
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 CO over monomer, dimer and trimer of copper deposited on a SiO defect on silica surface was studied using the density functional theory formalism (DFT). The results indicate that the CO adsorption strength follows this order: Cu1 > Cu2 ≥ Cu3. With respect to the CO vibrational frequencies, whereas for closed-shell systems (Cu1/SiO2, Cu3/SiO 2 and Cu2O) the CO molecule shows, in comparison with free CO, the lower frequency shifts, for the open-shell system (Cu2/SiO2) it produces the higher frequency shift. This behavior could be related with the variation of polarizabilities due to the interaction of CO with Cu n/SiO2. The signal at 2130 cm-1 experimentally observed for reduced Cu/SiO2 catalysts could be assigned to the CO adsorption on a partially electropositive atomic Cu linked to a SiO site. © 2005 Elsevier B.V. All rights reserved.
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description The adsorption of CO over monomer, dimer and trimer of copper deposited on a SiO defect on silica surface was studied using the density functional theory formalism (DFT). The results indicate that the CO adsorption strength follows this order: Cu1 > Cu2 ≥ Cu3. With respect to the CO vibrational frequencies, whereas for closed-shell systems (Cu1/SiO2, Cu3/SiO 2 and Cu2O) the CO molecule shows, in comparison with free CO, the lower frequency shifts, for the open-shell system (Cu2/SiO2) it produces the higher frequency shift. This behavior could be related with the variation of polarizabilities due to the interaction of CO with Cu n/SiO2. The signal at 2130 cm-1 experimentally observed for reduced Cu/SiO2 catalysts could be assigned to the CO adsorption on a partially electropositive atomic Cu linked to a SiO site. © 2005 Elsevier B.V. All rights reserved.
publishDate 2005
dc.date.none.fl_str_mv 2005-06
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/11336/72550
Ferullo, Ricardo; Castellani, Norberto Jorge; A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 234; 1-2; 6-2005; 121-127
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72550
identifier_str_mv Ferullo, Ricardo; Castellani, Norberto Jorge; A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 234; 1-2; 6-2005; 121-127
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.2005.03.001
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1381116905001718
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 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 13.13397

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