DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)

Autores
Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have studied the adsorption and dissociation of methanol on β-Mo2C(0 0 1) model surface using density functional theory calculations. We modeled the bulk and the Mo-terminated carbide surface using a four layer slab. Methanol is adsorbed with the OH group pointing towards the surface and the formation of the methoxy specie is energetically favorable after H abstraction. The surface outward dipole moment and adsorption heat computed are in agreement with previous experimental data in chemically analogous systems. The bonding analysis using the crystal orbital overlap population (COOP) curves shows a Mo-Mo weakening upon adsorption and a strong H-Mo interaction after dissociation. © 2008 Elsevier B.V. All rights reserved.
Fil: Pistonesi, Carolina. 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: Juan, Alfredo. 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: Farkas, Arnold Péter. University of Szeged; Hungría
Fil: Solymosi, F.. University of Szeged; Hungría
Materia
Bonding
Carbides
Density Functional Calculations
Methanol
Models of Surface Chemical Reactions
Molybdenum
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:11336/70970
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/70970
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)Pistonesi, CarolinaJuan, AlfredoFarkas, Arnold PéterSolymosi, F.BondingCarbidesDensity Functional CalculationsMethanolModels of Surface Chemical ReactionsMolybdenumhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have studied the adsorption and dissociation of methanol on β-Mo2C(0 0 1) model surface using density functional theory calculations. We modeled the bulk and the Mo-terminated carbide surface using a four layer slab. Methanol is adsorbed with the OH group pointing towards the surface and the formation of the methoxy specie is energetically favorable after H abstraction. The surface outward dipole moment and adsorption heat computed are in agreement with previous experimental data in chemically analogous systems. The bonding analysis using the crystal orbital overlap population (COOP) curves shows a Mo-Mo weakening upon adsorption and a strong H-Mo interaction after dissociation. © 2008 Elsevier B.V. All rights reserved.Fil: Pistonesi, Carolina. 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: Juan, Alfredo. 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: Farkas, Arnold Péter. University of Szeged; HungríaFil: Solymosi, F.. University of Szeged; HungríaElsevier Science2008-07info: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/11336/70970Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1); Elsevier Science; Surface Science; 602; 13; 7-2008; 2206-22110039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2008.04.039info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602808002914info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:36:16Zoai:ri.conicet.gov.ar:11336/70970instacron: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:34982025-10-15 14:36:17.272CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
title DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
spellingShingle DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
Pistonesi, Carolina
Bonding
Carbides
Density Functional Calculations
Methanol
Models of Surface Chemical Reactions
Molybdenum
title_short DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
title_full DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
title_fullStr DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
title_full_unstemmed DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
title_sort DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
dc.creator.none.fl_str_mv Pistonesi, Carolina
Juan, Alfredo
Farkas, Arnold Péter
Solymosi, F.
author Pistonesi, Carolina
author_facet Pistonesi, Carolina
Juan, Alfredo
Farkas, Arnold Péter
Solymosi, F.
author_role author
author2 Juan, Alfredo
Farkas, Arnold Péter
Solymosi, F.
author2_role author
author
author
dc.subject.none.fl_str_mv Bonding
Carbides
Density Functional Calculations
Methanol
Models of Surface Chemical Reactions
Molybdenum
topic Bonding
Carbides
Density Functional Calculations
Methanol
Models of Surface Chemical Reactions
Molybdenum
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have studied the adsorption and dissociation of methanol on β-Mo2C(0 0 1) model surface using density functional theory calculations. We modeled the bulk and the Mo-terminated carbide surface using a four layer slab. Methanol is adsorbed with the OH group pointing towards the surface and the formation of the methoxy specie is energetically favorable after H abstraction. The surface outward dipole moment and adsorption heat computed are in agreement with previous experimental data in chemically analogous systems. The bonding analysis using the crystal orbital overlap population (COOP) curves shows a Mo-Mo weakening upon adsorption and a strong H-Mo interaction after dissociation. © 2008 Elsevier B.V. All rights reserved.
Fil: Pistonesi, Carolina. 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: Juan, Alfredo. 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: Farkas, Arnold Péter. University of Szeged; Hungría
Fil: Solymosi, F.. University of Szeged; Hungría
description We have studied the adsorption and dissociation of methanol on β-Mo2C(0 0 1) model surface using density functional theory calculations. We modeled the bulk and the Mo-terminated carbide surface using a four layer slab. Methanol is adsorbed with the OH group pointing towards the surface and the formation of the methoxy specie is energetically favorable after H abstraction. The surface outward dipole moment and adsorption heat computed are in agreement with previous experimental data in chemically analogous systems. The bonding analysis using the crystal orbital overlap population (COOP) curves shows a Mo-Mo weakening upon adsorption and a strong H-Mo interaction after dissociation. © 2008 Elsevier B.V. All rights reserved.
publishDate 2008
dc.date.none.fl_str_mv 2008-07
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/11336/70970
Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1); Elsevier Science; Surface Science; 602; 13; 7-2008; 2206-2211
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70970
identifier_str_mv Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1); Elsevier Science; Surface Science; 602; 13; 7-2008; 2206-2211
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/doi/10.1016/j.susc.2008.04.039
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602808002914
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 13.22299

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