Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications

Autores
Juarez, Maria Fernanda; Soldano, Germán; Santos, Elizabeth del Carmen; Guesmi, Hazar; Tielens, Frederik; Mineva, Tzonka
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s)
Fil: Juarez, Maria Fernanda. Universidad de Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad de Ulm; Alemania
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Guesmi, Hazar. Institut Charles Gerhardt Montpellier; Francia
Fil: Tielens, Frederik. Universite de Paris I Pantheon - Sorbonne; Francia
Fil: Mineva, Tzonka. Institut Charles Gerhardt Montpellier; Francia
Materia
BIMETALLIC ALLOY
HYDROGEN ADSORPTION
DOPANTS
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:11336/59131
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/59131
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applicationsJuarez, Maria FernandaSoldano, GermánSantos, Elizabeth del CarmenGuesmi, HazarTielens, FrederikMineva, TzonkaBIMETALLIC ALLOYHYDROGEN ADSORPTIONDOPANTSDFThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s)Fil: Juarez, Maria Fernanda. Universidad de Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad de Ulm; AlemaniaFil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Guesmi, Hazar. Institut Charles Gerhardt Montpellier; FranciaFil: Tielens, Frederik. Universite de Paris I Pantheon - Sorbonne; FranciaFil: Mineva, Tzonka. Institut Charles Gerhardt Montpellier; FranciaAcademic Press Inc Elsevier Science2016-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/59131Juarez, Maria Fernanda; Soldano, Germán; Santos, Elizabeth del Carmen; Guesmi, Hazar; Tielens, Frederik; et al.; Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications; Academic Press Inc Elsevier Science; Computation; 4; 3; 7-20162079-3197CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/2079-3197/4/3/26info:eu-repo/semantics/altIdentifier/doi/10.3390/computation4030026info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:00:44Zoai:ri.conicet.gov.ar:11336/59131instacron: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 15:00:44.494CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
title Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
spellingShingle Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
Juarez, Maria Fernanda
BIMETALLIC ALLOY
HYDROGEN ADSORPTION
DOPANTS
DFT
title_short Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
title_full Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
title_fullStr Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
title_full_unstemmed Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
title_sort Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications
dc.creator.none.fl_str_mv Juarez, Maria Fernanda
Soldano, Germán
Santos, Elizabeth del Carmen
Guesmi, Hazar
Tielens, Frederik
Mineva, Tzonka
author Juarez, Maria Fernanda
author_facet Juarez, Maria Fernanda
Soldano, Germán
Santos, Elizabeth del Carmen
Guesmi, Hazar
Tielens, Frederik
Mineva, Tzonka
author_role author
author2 Soldano, Germán
Santos, Elizabeth del Carmen
Guesmi, Hazar
Tielens, Frederik
Mineva, Tzonka
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv BIMETALLIC ALLOY
HYDROGEN ADSORPTION
DOPANTS
DFT
topic BIMETALLIC ALLOY
HYDROGEN ADSORPTION
DOPANTS
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s)
Fil: Juarez, Maria Fernanda. Universidad de Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Soldano, Germán. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad de Ulm; Alemania
Fil: Santos, Elizabeth del Carmen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Guesmi, Hazar. Institut Charles Gerhardt Montpellier; Francia
Fil: Tielens, Frederik. Universite de Paris I Pantheon - Sorbonne; Francia
Fil: Mineva, Tzonka. Institut Charles Gerhardt Montpellier; Francia
description Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s)
publishDate 2016
dc.date.none.fl_str_mv 2016-07
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/11336/59131
Juarez, Maria Fernanda; Soldano, Germán; Santos, Elizabeth del Carmen; Guesmi, Hazar; Tielens, Frederik; et al.; Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications; Academic Press Inc Elsevier Science; Computation; 4; 3; 7-2016
2079-3197
CONICET Digital
CONICET
url http://hdl.handle.net/11336/59131
identifier_str_mv Juarez, Maria Fernanda; Soldano, Germán; Santos, Elizabeth del Carmen; Guesmi, Hazar; Tielens, Frederik; et al.; Interaction of hydrogen with au modified by Pd and Rh in view of electrochemical applications; Academic Press Inc Elsevier Science; Computation; 4; 3; 7-2016
2079-3197
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/2079-3197/4/3/26
info:eu-repo/semantics/altIdentifier/doi/10.3390/computation4030026
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
dc.publisher.none.fl_str_mv Academic Press Inc Elsevier Science
publisher.none.fl_str_mv Academic Press Inc 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
_version_ 1846083146785751040
score 13.22299

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