Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study

Autores
Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the adsorption of several unsaturated hydrocarbon molecules on a stepped Pd(4 2 2) surface was studied. Using a periodic method based on the Density Functional Theory (DFT) formalism, different adsorption geometries for ethylene, three butene isomers (cis/trans-2-butene and 1-butene), acetylene and 2-butyne were investigated. The results were compared with those obtained for a free defect surface as Pd(1 1 1). The 1-butene is more stable on the free defect surface than on Pd(4 2 2). On the stepped surface, the olefins adsorb tilted towards the step and increases, in almost all the cases, the magnitude of the adsorption energy. Conversely, the 3-fold site is the most stable for the alkynes adsorption on the stepped surface, as it was found on Pd(1 1 1). The analysis of the dipole moment change indicate a charge transfer from the double bond of the olefin to the metallic surface, being higher for the Pd(1 1 1) surface. In case of the alkynes, an important back-donation is produced. Except the alkynes and the 1-butene molecule, the results show the preference of ethylene and cis/trans-2-butene to be adsorbed on the stepped surface. These observations are related with experimental catalytic results. © 2009 Elsevier B.V. All rights reserved.
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: Ferullo, Ricardo. 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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química 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
Olefin Adsorption
Pd Catalyst
Stepped Surface
Theoretical Approach
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:11336/64030
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/64030
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT studyBelelli, Patricia GabrielaFerullo, RicardoCastellani, Norberto JorgeDftOlefin AdsorptionPd CatalystStepped SurfaceTheoretical Approachhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In this work, the adsorption of several unsaturated hydrocarbon molecules on a stepped Pd(4 2 2) surface was studied. Using a periodic method based on the Density Functional Theory (DFT) formalism, different adsorption geometries for ethylene, three butene isomers (cis/trans-2-butene and 1-butene), acetylene and 2-butyne were investigated. The results were compared with those obtained for a free defect surface as Pd(1 1 1). The 1-butene is more stable on the free defect surface than on Pd(4 2 2). On the stepped surface, the olefins adsorb tilted towards the step and increases, in almost all the cases, the magnitude of the adsorption energy. Conversely, the 3-fold site is the most stable for the alkynes adsorption on the stepped surface, as it was found on Pd(1 1 1). The analysis of the dipole moment change indicate a charge transfer from the double bond of the olefin to the metallic surface, being higher for the Pd(1 1 1) surface. In case of the alkynes, an important back-donation is produced. Except the alkynes and the 1-butene molecule, the results show the preference of ethylene and cis/trans-2-butene to be adsorbed on the stepped surface. These observations are related with experimental catalytic results. © 2009 Elsevier B.V. All rights reserved.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; ArgentinaFil: Ferullo, Ricardo. 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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química 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 Science2010-02info: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/11336/64030Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge; Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study; Elsevier Science; Surface Science; 604; 3-4; 2-2010; 386-3950039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2009.11.035info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602809007614info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:29:15Zoai:ri.conicet.gov.ar:11336/64030instacron: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 15:29:16.129CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
title Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
spellingShingle Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
Belelli, Patricia Gabriela
Dft
Olefin Adsorption
Pd Catalyst
Stepped Surface
Theoretical Approach
title_short Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
title_full Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
title_fullStr Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
title_full_unstemmed Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
title_sort Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study
dc.creator.none.fl_str_mv Belelli, Patricia Gabriela
Ferullo, Ricardo
Castellani, Norberto Jorge
author Belelli, Patricia Gabriela
author_facet Belelli, Patricia Gabriela
Ferullo, Ricardo
Castellani, Norberto Jorge
author_role author
author2 Ferullo, Ricardo
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv Dft
Olefin Adsorption
Pd Catalyst
Stepped Surface
Theoretical Approach
topic Dft
Olefin Adsorption
Pd Catalyst
Stepped Surface
Theoretical Approach
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In this work, the adsorption of several unsaturated hydrocarbon molecules on a stepped Pd(4 2 2) surface was studied. Using a periodic method based on the Density Functional Theory (DFT) formalism, different adsorption geometries for ethylene, three butene isomers (cis/trans-2-butene and 1-butene), acetylene and 2-butyne were investigated. The results were compared with those obtained for a free defect surface as Pd(1 1 1). The 1-butene is more stable on the free defect surface than on Pd(4 2 2). On the stepped surface, the olefins adsorb tilted towards the step and increases, in almost all the cases, the magnitude of the adsorption energy. Conversely, the 3-fold site is the most stable for the alkynes adsorption on the stepped surface, as it was found on Pd(1 1 1). The analysis of the dipole moment change indicate a charge transfer from the double bond of the olefin to the metallic surface, being higher for the Pd(1 1 1) surface. In case of the alkynes, an important back-donation is produced. Except the alkynes and the 1-butene molecule, the results show the preference of ethylene and cis/trans-2-butene to be adsorbed on the stepped surface. These observations are related with experimental catalytic results. © 2009 Elsevier B.V. All rights reserved.
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: Ferullo, Ricardo. 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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química 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 adsorption of several unsaturated hydrocarbon molecules on a stepped Pd(4 2 2) surface was studied. Using a periodic method based on the Density Functional Theory (DFT) formalism, different adsorption geometries for ethylene, three butene isomers (cis/trans-2-butene and 1-butene), acetylene and 2-butyne were investigated. The results were compared with those obtained for a free defect surface as Pd(1 1 1). The 1-butene is more stable on the free defect surface than on Pd(4 2 2). On the stepped surface, the olefins adsorb tilted towards the step and increases, in almost all the cases, the magnitude of the adsorption energy. Conversely, the 3-fold site is the most stable for the alkynes adsorption on the stepped surface, as it was found on Pd(1 1 1). The analysis of the dipole moment change indicate a charge transfer from the double bond of the olefin to the metallic surface, being higher for the Pd(1 1 1) surface. In case of the alkynes, an important back-donation is produced. Except the alkynes and the 1-butene molecule, the results show the preference of ethylene and cis/trans-2-butene to be adsorbed on the stepped surface. These observations are related with experimental catalytic results. © 2009 Elsevier B.V. All rights reserved.
publishDate 2010
dc.date.none.fl_str_mv 2010-02
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/11336/64030
Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge; Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study; Elsevier Science; Surface Science; 604; 3-4; 2-2010; 386-395
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64030
identifier_str_mv Belelli, Patricia Gabriela; Ferullo, Ricardo; Castellani, Norberto Jorge; Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study; Elsevier Science; Surface Science; 604; 3-4; 2-2010; 386-395
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.2009.11.035
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602809007614
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 13.22299

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