Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry

Autores
Branda, Maria Marta; Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Methanol and isocyanic acid adsorptions on a defective MgO surface have been studied. Equilibrium geometries, adsorption energies, atomic and molecular charges and electronic densities were obtained using a density functional theory method. Oxide surface atoms with different coordination numbers show very different reactivity giving both molecular and dissociated adsorbed species. The methanol molecule requires lower coordination numbers of the active site than the isocyanic acid molecule for dissociative adsorption. The role of the acidic and basic sites has been considered and analyzed in terms of natural bond orbital charges. The main vibration frequencies have been compared with available infrared spectroscopic data
Fil: Branda, Maria Marta. 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: Belelli, Patricia Gabriela. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
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. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
CATALYSIS
CHARGE TRANSFERS
DFT
MAGNESIUM OXIDE
METHANOL
NBO
PHYSICAL 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:11336/96908
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/96908
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometryBranda, Maria MartaBelelli, Patricia GabrielaFerullo, RicardoCastellani, Norberto JorgeCATALYSISCHARGE TRANSFERSDFTMAGNESIUM OXIDEMETHANOLNBOPHYSICAL ADSORPTIONhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2Methanol and isocyanic acid adsorptions on a defective MgO surface have been studied. Equilibrium geometries, adsorption energies, atomic and molecular charges and electronic densities were obtained using a density functional theory method. Oxide surface atoms with different coordination numbers show very different reactivity giving both molecular and dissociated adsorbed species. The methanol molecule requires lower coordination numbers of the active site than the isocyanic acid molecule for dissociative adsorption. The role of the acidic and basic sites has been considered and analyzed in terms of natural bond orbital charges. The main vibration frequencies have been compared with available infrared spectroscopic dataFil: Branda, Maria Marta. 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: Belelli, Patricia Gabriela. 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. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: 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. 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. Universidad Nacional del Sur. Departamento de Física; ArgentinaElsevier Science2003-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96908Branda, Maria Marta; Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge; Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry; Elsevier Science; Catalysis Today; 85; 2-4; 10-2003; 153-1650920-5861CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S0920-5861(03)00383-3info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0920586103003833info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:31:06Zoai:ri.conicet.gov.ar:11336/96908instacron: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 10:31:06.829CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
title Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
spellingShingle Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
Branda, Maria Marta
CATALYSIS
CHARGE TRANSFERS
DFT
MAGNESIUM OXIDE
METHANOL
NBO
PHYSICAL ADSORPTION
title_short Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
title_full Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
title_fullStr Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
title_full_unstemmed Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
title_sort Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry
dc.creator.none.fl_str_mv Branda, Maria Marta
Belelli, Patricia Gabriela
Ferullo, Ricardo
Castellani, Norberto Jorge
author Branda, Maria Marta
author_facet Branda, Maria Marta
Belelli, Patricia Gabriela
Ferullo, Ricardo
Castellani, Norberto Jorge
author_role author
author2 Belelli, Patricia Gabriela
Ferullo, Ricardo
Castellani, Norberto Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv CATALYSIS
CHARGE TRANSFERS
DFT
MAGNESIUM OXIDE
METHANOL
NBO
PHYSICAL ADSORPTION
topic CATALYSIS
CHARGE TRANSFERS
DFT
MAGNESIUM OXIDE
METHANOL
NBO
PHYSICAL 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 Methanol and isocyanic acid adsorptions on a defective MgO surface have been studied. Equilibrium geometries, adsorption energies, atomic and molecular charges and electronic densities were obtained using a density functional theory method. Oxide surface atoms with different coordination numbers show very different reactivity giving both molecular and dissociated adsorbed species. The methanol molecule requires lower coordination numbers of the active site than the isocyanic acid molecule for dissociative adsorption. The role of the acidic and basic sites has been considered and analyzed in terms of natural bond orbital charges. The main vibration frequencies have been compared with available infrared spectroscopic data
Fil: Branda, Maria Marta. 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: Belelli, Patricia Gabriela. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
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. 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. Universidad Nacional del Sur. Departamento de Física; Argentina
description Methanol and isocyanic acid adsorptions on a defective MgO surface have been studied. Equilibrium geometries, adsorption energies, atomic and molecular charges and electronic densities were obtained using a density functional theory method. Oxide surface atoms with different coordination numbers show very different reactivity giving both molecular and dissociated adsorbed species. The methanol molecule requires lower coordination numbers of the active site than the isocyanic acid molecule for dissociative adsorption. The role of the acidic and basic sites has been considered and analyzed in terms of natural bond orbital charges. The main vibration frequencies have been compared with available infrared spectroscopic data
publishDate 2003
dc.date.none.fl_str_mv 2003-10
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/11336/96908
Branda, Maria Marta; Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge; Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry; Elsevier Science; Catalysis Today; 85; 2-4; 10-2003; 153-165
0920-5861
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96908
identifier_str_mv Branda, Maria Marta; Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge; Proton abstraction ability of MgO: A DFT cluster model study of the role of surface geometry; Elsevier Science; Catalysis Today; 85; 2-4; 10-2003; 153-165
0920-5861
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/S0920-5861(03)00383-3
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0920586103003833
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
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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