Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts

Autores
Kozlov, Sergey M.; Cabeza, Gabriela Fernanda; Neyman, Konstantin M.
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This computational study deals with the adsorption of CH3, CH2, CH, CH2OH, CH3O, CH2O and CHO species on a nanoparticle Pd79 that mimics experimentally investigated model Pd catalysts. We quantify structural, energetic and vibrational parameters of these adsorption complexes and analyse their dependence on the adsorption site. Most of the considered low coordinated adsorption sites are found to be favoured by 20–50 kJ/mol over the sites on (1 1 1) facets. Some of the studied species have distinguishable vibrational parameters at different adsorption sites of the model nanoparticle, making possible spectroscopic characterization of respective adsorption complexes.
Fil: Kozlov, Sergey M.. Universidad de Barcelona; España
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Neyman, Konstantin M.. Institució Catalana de Recerca i Estudis Avançats; España
Materia
PALLADIUM
NANOPARTICLE
VIBRATIONS
DFT
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:11336/104454
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/104454
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalystsKozlov, Sergey M.Cabeza, Gabriela FernandaNeyman, Konstantin M.PALLADIUMNANOPARTICLEVIBRATIONSDFThttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2This computational study deals with the adsorption of CH3, CH2, CH, CH2OH, CH3O, CH2O and CHO species on a nanoparticle Pd79 that mimics experimentally investigated model Pd catalysts. We quantify structural, energetic and vibrational parameters of these adsorption complexes and analyse their dependence on the adsorption site. Most of the considered low coordinated adsorption sites are found to be favoured by 20–50 kJ/mol over the sites on (1 1 1) facets. Some of the studied species have distinguishable vibrational parameters at different adsorption sites of the model nanoparticle, making possible spectroscopic characterization of respective adsorption complexes.Fil: Kozlov, Sergey M.. Universidad de Barcelona; EspañaFil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Neyman, Konstantin M.. Institució Catalana de Recerca i Estudis Avançats; EspañaElsevier Science2011-04-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/104454Kozlov, Sergey M.; Cabeza, Gabriela Fernanda; Neyman, Konstantin M.; Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts; Elsevier Science; Chemical Physics Letters; 506; 1-3; 11-4-2011; 92-970009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261411002375info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.02.061info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:37:42Zoai:ri.conicet.gov.ar:11336/104454instacron: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 10:37:42.847CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
title Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
spellingShingle Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
Kozlov, Sergey M.
PALLADIUM
NANOPARTICLE
VIBRATIONS
DFT
title_short Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
title_full Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
title_fullStr Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
title_full_unstemmed Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
title_sort Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts
dc.creator.none.fl_str_mv Kozlov, Sergey M.
Cabeza, Gabriela Fernanda
Neyman, Konstantin M.
author Kozlov, Sergey M.
author_facet Kozlov, Sergey M.
Cabeza, Gabriela Fernanda
Neyman, Konstantin M.
author_role author
author2 Cabeza, Gabriela Fernanda
Neyman, Konstantin M.
author2_role author
author
dc.subject.none.fl_str_mv PALLADIUM
NANOPARTICLE
VIBRATIONS
DFT
topic PALLADIUM
NANOPARTICLE
VIBRATIONS
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv This computational study deals with the adsorption of CH3, CH2, CH, CH2OH, CH3O, CH2O and CHO species on a nanoparticle Pd79 that mimics experimentally investigated model Pd catalysts. We quantify structural, energetic and vibrational parameters of these adsorption complexes and analyse their dependence on the adsorption site. Most of the considered low coordinated adsorption sites are found to be favoured by 20–50 kJ/mol over the sites on (1 1 1) facets. Some of the studied species have distinguishable vibrational parameters at different adsorption sites of the model nanoparticle, making possible spectroscopic characterization of respective adsorption complexes.
Fil: Kozlov, Sergey M.. Universidad de Barcelona; España
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Neyman, Konstantin M.. Institució Catalana de Recerca i Estudis Avançats; España
description This computational study deals with the adsorption of CH3, CH2, CH, CH2OH, CH3O, CH2O and CHO species on a nanoparticle Pd79 that mimics experimentally investigated model Pd catalysts. We quantify structural, energetic and vibrational parameters of these adsorption complexes and analyse their dependence on the adsorption site. Most of the considered low coordinated adsorption sites are found to be favoured by 20–50 kJ/mol over the sites on (1 1 1) facets. Some of the studied species have distinguishable vibrational parameters at different adsorption sites of the model nanoparticle, making possible spectroscopic characterization of respective adsorption complexes.
publishDate 2011
dc.date.none.fl_str_mv 2011-04-11
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/11336/104454
Kozlov, Sergey M.; Cabeza, Gabriela Fernanda; Neyman, Konstantin M.; Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts; Elsevier Science; Chemical Physics Letters; 506; 1-3; 11-4-2011; 92-97
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/104454
identifier_str_mv Kozlov, Sergey M.; Cabeza, Gabriela Fernanda; Neyman, Konstantin M.; Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts; Elsevier Science; Chemical Physics Letters; 506; 1-3; 11-4-2011; 92-97
0009-2614
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/abs/pii/S0009261411002375
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.02.061
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 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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