A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)

Autores
Belelli, Patricia Gabriela; Castellani, Norberto Jorge
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The addition of hydrogen to the carboncarbon double bond of 2-butenes adsorbed on Pd(111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the HoriutiPolanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the reaction. The competitive production of trans-2-butene from cis-2-butene requires the conversion from the eclipsed-2-butyl to the staggered-2-butyl isomer. As the corresponding energy barrier is relatively small and because the first of these isomers is less stable than the second, an easy conversion is predicted.
Fil: Belelli, Patricia Gabriela. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Castellani, Norberto Jorge. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Dft Calculations
Olefin Adsorption And Reaction
Pd(111) Surface
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:11336/71312
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71312
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)Belelli, Patricia GabrielaCastellani, Norberto JorgeDft CalculationsOlefin Adsorption And ReactionPd(111) Surfacehttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The addition of hydrogen to the carboncarbon double bond of 2-butenes adsorbed on Pd(111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the HoriutiPolanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the reaction. The competitive production of trans-2-butene from cis-2-butene requires the conversion from the eclipsed-2-butyl to the staggered-2-butyl isomer. As the corresponding energy barrier is relatively small and because the first of these isomers is less stable than the second, an easy conversion is predicted.Fil: Belelli, Patricia Gabriela. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Castellani, Norberto Jorge. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaWorld Scientific2008-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71312Belelli, Patricia Gabriela; Castellani, Norberto Jorge; A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111); World Scientific; Surface Review And Letters; 15; 3; 6-2008; 249-2590218-625XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/10.1142/S0218625X08011329info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X08011329info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:32:06Zoai:ri.conicet.gov.ar:11336/71312instacron: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 15:32:07.058CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
title A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
spellingShingle A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
Belelli, Patricia Gabriela
Dft Calculations
Olefin Adsorption And Reaction
Pd(111) Surface
title_short A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
title_full A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
title_fullStr A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
title_full_unstemmed A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
title_sort A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)
dc.creator.none.fl_str_mv Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author Belelli, Patricia Gabriela
author_facet Belelli, Patricia Gabriela
Castellani, Norberto Jorge
author_role author
author2 Castellani, Norberto Jorge
author2_role author
dc.subject.none.fl_str_mv Dft Calculations
Olefin Adsorption And Reaction
Pd(111) Surface
topic Dft Calculations
Olefin Adsorption And Reaction
Pd(111) Surface
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The addition of hydrogen to the carboncarbon double bond of 2-butenes adsorbed on Pd(111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the HoriutiPolanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the reaction. The competitive production of trans-2-butene from cis-2-butene requires the conversion from the eclipsed-2-butyl to the staggered-2-butyl isomer. As the corresponding energy barrier is relatively small and because the first of these isomers is less stable than the second, an easy conversion is predicted.
Fil: Belelli, Patricia Gabriela. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Castellani, Norberto Jorge. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The addition of hydrogen to the carboncarbon double bond of 2-butenes adsorbed on Pd(111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the HoriutiPolanyi mechanisms for both complete hydrogenation and isomerization were considered. The hydrogenation of cis and trans-2-butene to produce butane proceeds via the formation of eclipsed and staggered-2-butyl intermediates, respectively. In both cases, a relatively high energy barrier to produce the half-hydrogenated intermediate makes the first hydrogen addition the slowest step of the reaction. The competitive production of trans-2-butene from cis-2-butene requires the conversion from the eclipsed-2-butyl to the staggered-2-butyl isomer. As the corresponding energy barrier is relatively small and because the first of these isomers is less stable than the second, an easy conversion is predicted.
publishDate 2008
dc.date.none.fl_str_mv 2008-06
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/11336/71312
Belelli, Patricia Gabriela; Castellani, Norberto Jorge; A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111); World Scientific; Surface Review And Letters; 15; 3; 6-2008; 249-259
0218-625X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71312
identifier_str_mv Belelli, Patricia Gabriela; Castellani, Norberto Jorge; A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111); World Scientific; Surface Review And Letters; 15; 3; 6-2008; 249-259
0218-625X
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.worldscientific.com/doi/10.1142/S0218625X08011329
info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X08011329
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 World Scientific
publisher.none.fl_str_mv World Scientific
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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