Methanol adsorption on magnesium oxide surface with defects: A DFT study

Autores
Branda, Maria Marta; Ferullo, Ricardo; Belelli, Patricia Gabriela; Castellani, Norberto Jorge
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density functional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spectroscopy observations where CH3OH, OCH3 and OH species were found in defective MgO surfaces.
Fil: Branda, Maria Marta. 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: 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: 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
ALCOHOLS
CATALYSIS
DENSITY FUNCTIONAL CALCULATIONS
MAGNESIUM OXIDES
PHYSICAL ADSORPTION
SURFACE ELECTRONIC PHENOMENA (WORK FUNCTION, SURFACE POTENTIAL, SURFACE STATES, ETC.)
SURFACE STRUCTURE, MORPHOLOGY, ROUGHNESS, AND TOPOGRAPHY
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:11336/96909
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/96909
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Methanol adsorption on magnesium oxide surface with defects: A DFT studyBranda, Maria MartaFerullo, RicardoBelelli, Patricia GabrielaCastellani, Norberto JorgeALCOHOLSCATALYSISDENSITY FUNCTIONAL CALCULATIONSMAGNESIUM OXIDESPHYSICAL ADSORPTIONSURFACE ELECTRONIC PHENOMENA (WORK FUNCTION, SURFACE POTENTIAL, SURFACE STATES, ETC.)SURFACE STRUCTURE, MORPHOLOGY, ROUGHNESS, AND TOPOGRAPHYhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density functional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spectroscopy observations where CH3OH, OCH3 and OH species were found in defective MgO surfaces.Fil: Branda, Maria Marta. 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: 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: 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 Science2003-03info: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/11336/96909Branda, Maria Marta; Ferullo, Ricardo; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Methanol adsorption on magnesium oxide surface with defects: A DFT study; Elsevier Science; Surface Science; 527; 1-3; 3-2003; 89-990039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602803000104info:eu-repo/semantics/altIdentifier/doi/10.1016/S0039-6028(03)00010-4info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:28Zoai:ri.conicet.gov.ar:11336/96909instacron: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 09:58:28.342CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Methanol adsorption on magnesium oxide surface with defects: A DFT study
title Methanol adsorption on magnesium oxide surface with defects: A DFT study
spellingShingle Methanol adsorption on magnesium oxide surface with defects: A DFT study
Branda, Maria Marta
ALCOHOLS
CATALYSIS
DENSITY FUNCTIONAL CALCULATIONS
MAGNESIUM OXIDES
PHYSICAL ADSORPTION
SURFACE ELECTRONIC PHENOMENA (WORK FUNCTION, SURFACE POTENTIAL, SURFACE STATES, ETC.)
SURFACE STRUCTURE, MORPHOLOGY, ROUGHNESS, AND TOPOGRAPHY
title_short Methanol adsorption on magnesium oxide surface with defects: A DFT study
title_full Methanol adsorption on magnesium oxide surface with defects: A DFT study
title_fullStr Methanol adsorption on magnesium oxide surface with defects: A DFT study
title_full_unstemmed Methanol adsorption on magnesium oxide surface with defects: A DFT study
title_sort Methanol adsorption on magnesium oxide surface with defects: A DFT study
dc.creator.none.fl_str_mv Branda, Maria Marta
Ferullo, Ricardo
Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author Branda, Maria Marta
author_facet Branda, Maria Marta
Ferullo, Ricardo
Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author_role author
author2 Ferullo, Ricardo
Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv ALCOHOLS
CATALYSIS
DENSITY FUNCTIONAL CALCULATIONS
MAGNESIUM OXIDES
PHYSICAL ADSORPTION
SURFACE ELECTRONIC PHENOMENA (WORK FUNCTION, SURFACE POTENTIAL, SURFACE STATES, ETC.)
SURFACE STRUCTURE, MORPHOLOGY, ROUGHNESS, AND TOPOGRAPHY
topic ALCOHOLS
CATALYSIS
DENSITY FUNCTIONAL CALCULATIONS
MAGNESIUM OXIDES
PHYSICAL ADSORPTION
SURFACE ELECTRONIC PHENOMENA (WORK FUNCTION, SURFACE POTENTIAL, SURFACE STATES, ETC.)
SURFACE STRUCTURE, MORPHOLOGY, ROUGHNESS, AND TOPOGRAPHY
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 methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density functional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spectroscopy observations where CH3OH, OCH3 and OH species were found in defective MgO surfaces.
Fil: Branda, Maria Marta. 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: 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: 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 The methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density functional theory (DFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spectroscopy observations where CH3OH, OCH3 and OH species were found in defective MgO surfaces.
publishDate 2003
dc.date.none.fl_str_mv 2003-03
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/11336/96909
Branda, Maria Marta; Ferullo, Ricardo; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Methanol adsorption on magnesium oxide surface with defects: A DFT study; Elsevier Science; Surface Science; 527; 1-3; 3-2003; 89-99
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96909
identifier_str_mv Branda, Maria Marta; Ferullo, Ricardo; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Methanol adsorption on magnesium oxide surface with defects: A DFT study; Elsevier Science; Surface Science; 527; 1-3; 3-2003; 89-99
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/url/https://www.sciencedirect.com/science/article/pii/S0039602803000104
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0039-6028(03)00010-4
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 13.13397

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