DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge

Autores
Rodríguez, Angel Horacio; Branda, Maria Marta; Castellani, Norberto Jorge
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of two methanol molecules on an edge along the [001] direction of MgO was studied. The calculations were carried out within the DFT formalism employing an embedded cluster model approach. From the four possible geometrical configurations of dimers, one of them shows the dissociation of a methanol molecule. In order to attain a deeper understanding of substrate influence on this process, the adsorption energy was considered as a contribution mainly due to the direct interaction with the substrate and, separately, another one coming from the methanol-methanol interactions. The results indicate that the first adsorbed methanol molecule acts like a new defect at the surface and it turns more reactive the MgO edge site. © 2006 Elsevier B.V. All rights reserved.
Fil: Rodríguez, Angel Horacio. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ingeniería - Sede Comodoro; Argentina. Universidad Nacional del Sur. Departamento de Física; 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
Adsorption
Dft
Methanol
Mgo
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:11336/70974
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT studies of the adsorption and interaction of two methanol molecules on a MgO edgeRodríguez, Angel HoracioBranda, Maria MartaCastellani, Norberto JorgeAdsorptionDftMethanolMgohttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of two methanol molecules on an edge along the [001] direction of MgO was studied. The calculations were carried out within the DFT formalism employing an embedded cluster model approach. From the four possible geometrical configurations of dimers, one of them shows the dissociation of a methanol molecule. In order to attain a deeper understanding of substrate influence on this process, the adsorption energy was considered as a contribution mainly due to the direct interaction with the substrate and, separately, another one coming from the methanol-methanol interactions. The results indicate that the first adsorbed methanol molecule acts like a new defect at the surface and it turns more reactive the MgO edge site. © 2006 Elsevier B.V. All rights reserved.Fil: Rodríguez, Angel Horacio. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ingeniería - Sede Comodoro; Argentina. Universidad Nacional del Sur. Departamento de Física; 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 Science2006-09info: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/11336/70974Rodríguez, Angel Horacio; Branda, Maria Marta; Castellani, Norberto Jorge; DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge; Elsevier Science; Journal of Molecular Structure Theochem; 769; 1-3; 9-2006; 249-2540166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2006.04.032info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128006002314info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:45:17Zoai:ri.conicet.gov.ar:11336/70974instacron: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 10:45:17.353CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
title DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
spellingShingle DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
Rodríguez, Angel Horacio
Adsorption
Dft
Methanol
Mgo
title_short DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
title_full DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
title_fullStr DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
title_full_unstemmed DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
title_sort DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge
dc.creator.none.fl_str_mv Rodríguez, Angel Horacio
Branda, Maria Marta
Castellani, Norberto Jorge
author Rodríguez, Angel Horacio
author_facet Rodríguez, Angel Horacio
Branda, Maria Marta
Castellani, Norberto Jorge
author_role author
author2 Branda, Maria Marta
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv Adsorption
Dft
Methanol
Mgo
topic Adsorption
Dft
Methanol
Mgo
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 two methanol molecules on an edge along the [001] direction of MgO was studied. The calculations were carried out within the DFT formalism employing an embedded cluster model approach. From the four possible geometrical configurations of dimers, one of them shows the dissociation of a methanol molecule. In order to attain a deeper understanding of substrate influence on this process, the adsorption energy was considered as a contribution mainly due to the direct interaction with the substrate and, separately, another one coming from the methanol-methanol interactions. The results indicate that the first adsorbed methanol molecule acts like a new defect at the surface and it turns more reactive the MgO edge site. © 2006 Elsevier B.V. All rights reserved.
Fil: Rodríguez, Angel Horacio. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ingeniería - Sede Comodoro; Argentina. Universidad Nacional del Sur. Departamento de Física; 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 The adsorption of two methanol molecules on an edge along the [001] direction of MgO was studied. The calculations were carried out within the DFT formalism employing an embedded cluster model approach. From the four possible geometrical configurations of dimers, one of them shows the dissociation of a methanol molecule. In order to attain a deeper understanding of substrate influence on this process, the adsorption energy was considered as a contribution mainly due to the direct interaction with the substrate and, separately, another one coming from the methanol-methanol interactions. The results indicate that the first adsorbed methanol molecule acts like a new defect at the surface and it turns more reactive the MgO edge site. © 2006 Elsevier B.V. All rights reserved.
publishDate 2006
dc.date.none.fl_str_mv 2006-09
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/11336/70974
Rodríguez, Angel Horacio; Branda, Maria Marta; Castellani, Norberto Jorge; DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge; Elsevier Science; Journal of Molecular Structure Theochem; 769; 1-3; 9-2006; 249-254
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70974
identifier_str_mv Rodríguez, Angel Horacio; Branda, Maria Marta; Castellani, Norberto Jorge; DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge; Elsevier Science; Journal of Molecular Structure Theochem; 769; 1-3; 9-2006; 249-254
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.2006.04.032
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128006002314
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 13.070432

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