Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces

Autores
Pronsato, Maria Estela; Pistonesi, Carolina; Juan, Alfredo; Farkas, A. P.; Bugyi, L.; Solymosi, F.
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society.
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. Universidad Nacional del Sur. Departamento de Física; Argentina
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. Universidad Nacional del Sur. Departamento de Física; 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Farkas, A. P.. University of Szeged; Hungría
Fil: Bugyi, L.. University of Szeged; Hungría
Fil: Solymosi, F.. University of Szeged; Hungría
Materia
Iodine
Dft
Carbide
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:11336/67794
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfacesPronsato, Maria EstelaPistonesi, CarolinaJuan, AlfredoFarkas, A. P.Bugyi, L.Solymosi, F.IodineDftCarbidehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society.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. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: 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. Universidad Nacional del Sur. Departamento de Física; 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; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Farkas, A. P.. University of Szeged; HungríaFil: Bugyi, L.. University of Szeged; HungríaFil: Solymosi, F.. University of Szeged; HungríaAmerican Chemical Society2011-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/67794Pronsato, Maria Estela; Pistonesi, Carolina; Juan, Alfredo; Farkas, A. P.; Bugyi, L.; et al.; Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces; American Chemical Society; Journal of Physical Chemistry C; 115; 6; 2-2011; 2798-28041932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp110423winfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp110423winfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:36:33Zoai:ri.conicet.gov.ar:11336/67794instacron: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:34982025-11-12 09:36:33.823CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
title Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
spellingShingle Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
Pronsato, Maria Estela
Iodine
Dft
Carbide
title_short Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
title_full Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
title_fullStr Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
title_full_unstemmed Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
title_sort Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces
dc.creator.none.fl_str_mv Pronsato, Maria Estela
Pistonesi, Carolina
Juan, Alfredo
Farkas, A. P.
Bugyi, L.
Solymosi, F.
author Pronsato, Maria Estela
author_facet Pronsato, Maria Estela
Pistonesi, Carolina
Juan, Alfredo
Farkas, A. P.
Bugyi, L.
Solymosi, F.
author_role author
author2 Pistonesi, Carolina
Juan, Alfredo
Farkas, A. P.
Bugyi, L.
Solymosi, F.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Iodine
Dft
Carbide
topic Iodine
Dft
Carbide
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 effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society.
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. Universidad Nacional del Sur. Departamento de Física; Argentina
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. Universidad Nacional del Sur. Departamento de Física; 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Farkas, A. P.. University of Szeged; Hungría
Fil: Bugyi, L.. University of Szeged; Hungría
Fil: Solymosi, F.. University of Szeged; Hungría
description We have studied the effect of K on the adsorption and dissociation of methyl iodide on the β-Mo2C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface. © 2011 American Chemical Society.
publishDate 2011
dc.date.none.fl_str_mv 2011-02
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/11336/67794
Pronsato, Maria Estela; Pistonesi, Carolina; Juan, Alfredo; Farkas, A. P.; Bugyi, L.; et al.; Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces; American Chemical Society; Journal of Physical Chemistry C; 115; 6; 2-2011; 2798-2804
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67794
identifier_str_mv Pronsato, Maria Estela; Pistonesi, Carolina; Juan, Alfredo; Farkas, A. P.; Bugyi, L.; et al.; Density functional theory study of methyl iodide adsorption and dissociation on clean and K-promoted β-Mo2C surfaces; American Chemical Society; Journal of Physical Chemistry C; 115; 6; 2-2011; 2798-2804
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/doi/10.1021/jp110423w
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp110423w
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
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
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score 12.976206

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