Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach

Autores
Quaino, Paola Monica; Santos, Elizabeth del Carmen
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have investigated the electrocatalytic properties of multilayers of Pd epitaxially deposited on Au(111). In contrast to the numerous previous works in this area, we have focused on the kinetics of the electrochemical step for hydrogen adsorption (Volmer reaction) and determined its energies of activation. We have used a combination of density functional theory calculations and our own theory of electrocatalysis, which allows us to investigate the systems in an electrochemical environment. Contrary to our previous work with a submonolayer of Pd in Au(111), the activation barrier for the hydrogen adsorption process from proton is very low or almost zero for all bimetallic systems investigated. It is about 0.2 eV for pure Pd(111). In the case of two layers of Pd on Au(111) containing absorbed hydrogen in the subsurface, the adsorption free energy is less negative and the barrier lower than for the other investigated systems. This is in agreement with experimental data that shows a larger activity for hydrogen oxidation with hydride Pd systems.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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. Universitat Ulm; Alemania
Materia
Palladium Multilayers
Hydrogen Evolution
Nanostructures
Volmer
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:11336/37722
Acceder
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spelling Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approachQuaino, Paola MonicaSantos, Elizabeth del CarmenPalladium MultilayersHydrogen EvolutionNanostructuresVolmerhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have investigated the electrocatalytic properties of multilayers of Pd epitaxially deposited on Au(111). In contrast to the numerous previous works in this area, we have focused on the kinetics of the electrochemical step for hydrogen adsorption (Volmer reaction) and determined its energies of activation. We have used a combination of density functional theory calculations and our own theory of electrocatalysis, which allows us to investigate the systems in an electrochemical environment. Contrary to our previous work with a submonolayer of Pd in Au(111), the activation barrier for the hydrogen adsorption process from proton is very low or almost zero for all bimetallic systems investigated. It is about 0.2 eV for pure Pd(111). In the case of two layers of Pd on Au(111) containing absorbed hydrogen in the subsurface, the adsorption free energy is less negative and the barrier lower than for the other investigated systems. This is in agreement with experimental data that shows a larger activity for hydrogen oxidation with hydride Pd systems.Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: 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. Universitat Ulm; AlemaniaAmerican Chemical Society2015-01info: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/11336/37722Quaino, Paola Monica; Santos, Elizabeth del Carmen; Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach; American Chemical Society; Langmuir; 31; 2; 1-2015; 858-8670743-7463CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/la503881yinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la503881yinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:00Zoai:ri.conicet.gov.ar:11336/37722instacron: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:34982025-09-03 09:53:00.929CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
title Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
spellingShingle Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
Quaino, Paola Monica
Palladium Multilayers
Hydrogen Evolution
Nanostructures
Volmer
title_short Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
title_full Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
title_fullStr Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
title_full_unstemmed Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
title_sort Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach
dc.creator.none.fl_str_mv Quaino, Paola Monica
Santos, Elizabeth del Carmen
author Quaino, Paola Monica
author_facet Quaino, Paola Monica
Santos, Elizabeth del Carmen
author_role author
author2 Santos, Elizabeth del Carmen
author2_role author
dc.subject.none.fl_str_mv Palladium Multilayers
Hydrogen Evolution
Nanostructures
Volmer
topic Palladium Multilayers
Hydrogen Evolution
Nanostructures
Volmer
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have investigated the electrocatalytic properties of multilayers of Pd epitaxially deposited on Au(111). In contrast to the numerous previous works in this area, we have focused on the kinetics of the electrochemical step for hydrogen adsorption (Volmer reaction) and determined its energies of activation. We have used a combination of density functional theory calculations and our own theory of electrocatalysis, which allows us to investigate the systems in an electrochemical environment. Contrary to our previous work with a submonolayer of Pd in Au(111), the activation barrier for the hydrogen adsorption process from proton is very low or almost zero for all bimetallic systems investigated. It is about 0.2 eV for pure Pd(111). In the case of two layers of Pd on Au(111) containing absorbed hydrogen in the subsurface, the adsorption free energy is less negative and the barrier lower than for the other investigated systems. This is in agreement with experimental data that shows a larger activity for hydrogen oxidation with hydride Pd systems.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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. Universitat Ulm; Alemania
description We have investigated the electrocatalytic properties of multilayers of Pd epitaxially deposited on Au(111). In contrast to the numerous previous works in this area, we have focused on the kinetics of the electrochemical step for hydrogen adsorption (Volmer reaction) and determined its energies of activation. We have used a combination of density functional theory calculations and our own theory of electrocatalysis, which allows us to investigate the systems in an electrochemical environment. Contrary to our previous work with a submonolayer of Pd in Au(111), the activation barrier for the hydrogen adsorption process from proton is very low or almost zero for all bimetallic systems investigated. It is about 0.2 eV for pure Pd(111). In the case of two layers of Pd on Au(111) containing absorbed hydrogen in the subsurface, the adsorption free energy is less negative and the barrier lower than for the other investigated systems. This is in agreement with experimental data that shows a larger activity for hydrogen oxidation with hydride Pd systems.
publishDate 2015
dc.date.none.fl_str_mv 2015-01
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/11336/37722
Quaino, Paola Monica; Santos, Elizabeth del Carmen; Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach; American Chemical Society; Langmuir; 31; 2; 1-2015; 858-867
0743-7463
CONICET Digital
CONICET
url http://hdl.handle.net/11336/37722
identifier_str_mv Quaino, Paola Monica; Santos, Elizabeth del Carmen; Hydrogen evolution reaction on palladium multilayers deposited on Au(111): A theoretical approach; American Chemical Society; Langmuir; 31; 2; 1-2015; 858-867
0743-7463
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/la503881y
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/la503881y
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 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 13.13397

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