Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces

Autores
Pistonesi, Carolina; Pronsato, Maria Estela; Bugyi. Lazlo; Juan, Alfredo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We studied the effect of K on the adsorption and dissociation of CO on the B-Mo2C (001) surface by density functional theory calculations. Molecular CO adsorbs more strongly on Mo-terminated surfaces than on Cterminated ones. Adsorption is energetically more favorable in the presence of preadsorbed potassium. The CO molecule withdraws electron density from the surface, being more extended on the K-doped surface. The CO dissociation was also evaluated, and reaction pathways were modeled, revealing that the C-terminated surface is energetically less favorable than the Mo-terminated one. For both surfaces, the activation energy barrier for dissociation increases with the K content. C-O vibrational frequencies were also computed on K-modified surfaces.
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: Pronsato, Maria Estela. 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: Bugyi. Lazlo. Hungarian Academy of Sciences; Hungría
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
Materia
MOLYBDENUM CARBIDE
DFT
CARBON MONOXIDE
POTASSIUM
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:11336/268401
Acceder
id CONICETDig_5988dd9c7ee00d979632b2ff6d46a4d5
oai_identifier_str oai:ri.conicet.gov.ar:11336/268401
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C SurfacesPistonesi, CarolinaPronsato, Maria EstelaBugyi. LazloJuan, AlfredoMOLYBDENUM CARBIDEDFTCARBON MONOXIDEPOTASSIUMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We studied the effect of K on the adsorption and dissociation of CO on the B-Mo2C (001) surface by density functional theory calculations. Molecular CO adsorbs more strongly on Mo-terminated surfaces than on Cterminated ones. Adsorption is energetically more favorable in the presence of preadsorbed potassium. The CO molecule withdraws electron density from the surface, being more extended on the K-doped surface. The CO dissociation was also evaluated, and reaction pathways were modeled, revealing that the C-terminated surface is energetically less favorable than the Mo-terminated one. For both surfaces, the activation energy barrier for dissociation increases with the K content. C-O vibrational frequencies were also computed on K-modified surfaces.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: Pronsato, Maria Estela. 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: Bugyi. Lazlo. Hungarian Academy of Sciences; HungríaFil: 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; ArgentinaAmerican Chemical Society2012-11info: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/11336/268401Pistonesi, Carolina; Pronsato, Maria Estela; Bugyi. Lazlo; Juan, Alfredo; Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces; American Chemical Society; Journal of Physical Chemistry C; 116; 46; 11-2012; 24573-245811932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp3069317info:eu-repo/semantics/altIdentifier/doi/10.1021/jp3069317info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:20:04Zoai:ri.conicet.gov.ar:11336/268401instacron: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:34982025-09-10 13:20:05.04CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
title Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
spellingShingle Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
Pistonesi, Carolina
MOLYBDENUM CARBIDE
DFT
CARBON MONOXIDE
POTASSIUM
title_short Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
title_full Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
title_fullStr Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
title_full_unstemmed Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
title_sort Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces
dc.creator.none.fl_str_mv Pistonesi, Carolina
Pronsato, Maria Estela
Bugyi. Lazlo
Juan, Alfredo
author Pistonesi, Carolina
author_facet Pistonesi, Carolina
Pronsato, Maria Estela
Bugyi. Lazlo
Juan, Alfredo
author_role author
author2 Pronsato, Maria Estela
Bugyi. Lazlo
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv MOLYBDENUM CARBIDE
DFT
CARBON MONOXIDE
POTASSIUM
topic MOLYBDENUM CARBIDE
DFT
CARBON MONOXIDE
POTASSIUM
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 studied the effect of K on the adsorption and dissociation of CO on the B-Mo2C (001) surface by density functional theory calculations. Molecular CO adsorbs more strongly on Mo-terminated surfaces than on Cterminated ones. Adsorption is energetically more favorable in the presence of preadsorbed potassium. The CO molecule withdraws electron density from the surface, being more extended on the K-doped surface. The CO dissociation was also evaluated, and reaction pathways were modeled, revealing that the C-terminated surface is energetically less favorable than the Mo-terminated one. For both surfaces, the activation energy barrier for dissociation increases with the K content. C-O vibrational frequencies were also computed on K-modified surfaces.
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: Pronsato, Maria Estela. 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: Bugyi. Lazlo. Hungarian Academy of Sciences; Hungría
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
description We studied the effect of K on the adsorption and dissociation of CO on the B-Mo2C (001) surface by density functional theory calculations. Molecular CO adsorbs more strongly on Mo-terminated surfaces than on Cterminated ones. Adsorption is energetically more favorable in the presence of preadsorbed potassium. The CO molecule withdraws electron density from the surface, being more extended on the K-doped surface. The CO dissociation was also evaluated, and reaction pathways were modeled, revealing that the C-terminated surface is energetically less favorable than the Mo-terminated one. For both surfaces, the activation energy barrier for dissociation increases with the K content. C-O vibrational frequencies were also computed on K-modified surfaces.
publishDate 2012
dc.date.none.fl_str_mv 2012-11
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/11336/268401
Pistonesi, Carolina; Pronsato, Maria Estela; Bugyi. Lazlo; Juan, Alfredo; Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces; American Chemical Society; Journal of Physical Chemistry C; 116; 46; 11-2012; 24573-24581
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268401
identifier_str_mv Pistonesi, Carolina; Pronsato, Maria Estela; Bugyi. Lazlo; Juan, Alfredo; Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo 2 C Surfaces; American Chemical Society; Journal of Physical Chemistry C; 116; 46; 11-2012; 24573-24581
1932-7447
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://pubs.acs.org/doi/10.1021/jp3069317
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp3069317
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1842981100050186240
score 12.48226

Publicaciones similares