Ethanol adsorption on MgO surface with and without defects from a theoretical point of view

Autores
Branda, Maria Marta; Rodríguez, Ángel Horacio; Belelli, Patricia Gabriela; Castellani, Norberto Jorge
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the ethanol adsorption on a perfect MgO(1 0 0) surface, and also on topologic surface defects of MgO, is studied. Terrace, edge and corner sites were analyzed, whose O and Mg ions are five, four and three fold coordinated, respectively. All the calculations were performed using a cluster approach and the DFT based method. The ethanol molecule chemisorbs non-dissociatively on terrace sites of MgO by means of a two fold interaction while strong dissociative chemisorptions are produced on edge and corner sites. The weakened alcohol OH group is always oriented so that its oxygen (Oa) atom is linked to a Mg cation and the H atom to a surface O anion. The Mg{single bond}Oa distance for edge and corner sites is smaller than that for the terrace site. This indicates that lowering the coordination number of ions in the adsorption site yields an increase of molecule-surface bond strength in agreement with a greater basicity of low coordinate sites. The behavior of the adsorption energy and the charge transfers are in accord with the idea of a strong basic character for the MgO substrate, which is more pronounced as the coordination number of ions decrease.
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: Rodríguez, Ángel Horacio. Universidad Nacional de la Patagonia San Juan Bosco; Argentina
Fil: Belelli, Patricia Gabriela. 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
Dft
Ethanol Adsorption
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:11336/68856
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Ethanol adsorption on MgO surface with and without defects from a theoretical point of viewBranda, Maria MartaRodríguez, Ángel HoracioBelelli, Patricia GabrielaCastellani, Norberto JorgeDftEthanol AdsorptionMgohttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this work, the ethanol adsorption on a perfect MgO(1 0 0) surface, and also on topologic surface defects of MgO, is studied. Terrace, edge and corner sites were analyzed, whose O and Mg ions are five, four and three fold coordinated, respectively. All the calculations were performed using a cluster approach and the DFT based method. The ethanol molecule chemisorbs non-dissociatively on terrace sites of MgO by means of a two fold interaction while strong dissociative chemisorptions are produced on edge and corner sites. The weakened alcohol OH group is always oriented so that its oxygen (Oa) atom is linked to a Mg cation and the H atom to a surface O anion. The Mg{single bond}Oa distance for edge and corner sites is smaller than that for the terrace site. This indicates that lowering the coordination number of ions in the adsorption site yields an increase of molecule-surface bond strength in agreement with a greater basicity of low coordinate sites. The behavior of the adsorption energy and the charge transfers are in accord with the idea of a strong basic character for the MgO substrate, which is more pronounced as the coordination number of ions decrease.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; ArgentinaFil: Rodríguez, Ángel Horacio. Universidad Nacional de la Patagonia San Juan Bosco; ArgentinaFil: Belelli, Patricia Gabriela. 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 Science2009-04-20info: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/11336/68856Branda, Maria Marta; Rodríguez, Ángel Horacio; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Ethanol adsorption on MgO surface with and without defects from a theoretical point of view; Elsevier Science; Surface Science; 603; 8; 20-4-2009; 1093-10980039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602809001824info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2009.02.021info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:39:31Zoai:ri.conicet.gov.ar:11336/68856instacron: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 10:39:31.329CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
title Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
spellingShingle Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
Branda, Maria Marta
Dft
Ethanol Adsorption
Mgo
title_short Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
title_full Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
title_fullStr Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
title_full_unstemmed Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
title_sort Ethanol adsorption on MgO surface with and without defects from a theoretical point of view
dc.creator.none.fl_str_mv Branda, Maria Marta
Rodríguez, Ángel Horacio
Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author Branda, Maria Marta
author_facet Branda, Maria Marta
Rodríguez, Ángel Horacio
Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author_role author
author2 Rodríguez, Ángel Horacio
Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Dft
Ethanol Adsorption
Mgo
topic Dft
Ethanol Adsorption
Mgo
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, the ethanol adsorption on a perfect MgO(1 0 0) surface, and also on topologic surface defects of MgO, is studied. Terrace, edge and corner sites were analyzed, whose O and Mg ions are five, four and three fold coordinated, respectively. All the calculations were performed using a cluster approach and the DFT based method. The ethanol molecule chemisorbs non-dissociatively on terrace sites of MgO by means of a two fold interaction while strong dissociative chemisorptions are produced on edge and corner sites. The weakened alcohol OH group is always oriented so that its oxygen (Oa) atom is linked to a Mg cation and the H atom to a surface O anion. The Mg{single bond}Oa distance for edge and corner sites is smaller than that for the terrace site. This indicates that lowering the coordination number of ions in the adsorption site yields an increase of molecule-surface bond strength in agreement with a greater basicity of low coordinate sites. The behavior of the adsorption energy and the charge transfers are in accord with the idea of a strong basic character for the MgO substrate, which is more pronounced as the coordination number of ions decrease.
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: Rodríguez, Ángel Horacio. Universidad Nacional de la Patagonia San Juan Bosco; Argentina
Fil: Belelli, Patricia Gabriela. 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 In this work, the ethanol adsorption on a perfect MgO(1 0 0) surface, and also on topologic surface defects of MgO, is studied. Terrace, edge and corner sites were analyzed, whose O and Mg ions are five, four and three fold coordinated, respectively. All the calculations were performed using a cluster approach and the DFT based method. The ethanol molecule chemisorbs non-dissociatively on terrace sites of MgO by means of a two fold interaction while strong dissociative chemisorptions are produced on edge and corner sites. The weakened alcohol OH group is always oriented so that its oxygen (Oa) atom is linked to a Mg cation and the H atom to a surface O anion. The Mg{single bond}Oa distance for edge and corner sites is smaller than that for the terrace site. This indicates that lowering the coordination number of ions in the adsorption site yields an increase of molecule-surface bond strength in agreement with a greater basicity of low coordinate sites. The behavior of the adsorption energy and the charge transfers are in accord with the idea of a strong basic character for the MgO substrate, which is more pronounced as the coordination number of ions decrease.
publishDate 2009
dc.date.none.fl_str_mv 2009-04-20
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/11336/68856
Branda, Maria Marta; Rodríguez, Ángel Horacio; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Ethanol adsorption on MgO surface with and without defects from a theoretical point of view; Elsevier Science; Surface Science; 603; 8; 20-4-2009; 1093-1098
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68856
identifier_str_mv Branda, Maria Marta; Rodríguez, Ángel Horacio; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; Ethanol adsorption on MgO surface with and without defects from a theoretical point of view; Elsevier Science; Surface Science; 603; 8; 20-4-2009; 1093-1098
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/S0039602809001824
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2009.02.021
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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