A model for the Heyrovsky reaction as the second step in hydrogen evolution

Autores
Santos, Elizabeth del Carmen; Hindelang, Peter; Quaino, Paola Monica; Schmickler, Wolfgang
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
On a number of electrodes the second step in hydrogen evolution is the reaction of a proton with an adsorbed hydrogen intermediate to form a molecule, which is also known as the Heyrovsky reaction. We have developed a model Hamiltonian for this reaction, which for concrete applications requires extensive calculations on the basis of density-functional theory. Explicit results are presented for a Ag(111) electrode. The rate-determining step is electron transfer to the proton that approaches the electrode from the solution. At the saddle point for this reaction the adsorbed hydrogen atom has moved a little away from the surface in order to reduce the repulsion of the product molecule. Electron transfer to the proton occurs when the distance between the two particles is close to the bond distance of the hydrogen molecule.
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: Hindelang, Peter. Institute of Theoretical Chemistry; Alemania
Fil: Quaino, Paola Monica. Institute of Theoretical Chemistry; Alemania. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Schmickler, Wolfgang. Institute of Theoretical Chemistry; Alemania
Materia
Heyrovsky Reaction
Hydrogen Evolution
Ag(111)
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:11336/74183
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A model for the Heyrovsky reaction as the second step in hydrogen evolutionSantos, Elizabeth del CarmenHindelang, PeterQuaino, Paola MonicaSchmickler, WolfgangHeyrovsky ReactionHydrogen EvolutionAg(111)https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1On a number of electrodes the second step in hydrogen evolution is the reaction of a proton with an adsorbed hydrogen intermediate to form a molecule, which is also known as the Heyrovsky reaction. We have developed a model Hamiltonian for this reaction, which for concrete applications requires extensive calculations on the basis of density-functional theory. Explicit results are presented for a Ag(111) electrode. The rate-determining step is electron transfer to the proton that approaches the electrode from the solution. At the saddle point for this reaction the adsorbed hydrogen atom has moved a little away from the surface in order to reduce the repulsion of the product molecule. Electron transfer to the proton occurs when the distance between the two particles is close to the bond distance of the hydrogen molecule.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; ArgentinaFil: Hindelang, Peter. Institute of Theoretical Chemistry; AlemaniaFil: Quaino, Paola Monica. Institute of Theoretical Chemistry; Alemania. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Schmickler, Wolfgang. Institute of Theoretical Chemistry; AlemaniaRoyal Society of Chemistry2011-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/74183Santos, Elizabeth del Carmen; Hindelang, Peter; Quaino, Paola Monica; Schmickler, Wolfgang; A model for the Heyrovsky reaction as the second step in hydrogen evolution; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 13; 15; 4-2011; 6992-70001463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c0cp02748kinfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp02748k#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:50:40Zoai:ri.conicet.gov.ar:11336/74183instacron: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 09:50:40.858CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A model for the Heyrovsky reaction as the second step in hydrogen evolution
title A model for the Heyrovsky reaction as the second step in hydrogen evolution
spellingShingle A model for the Heyrovsky reaction as the second step in hydrogen evolution
Santos, Elizabeth del Carmen
Heyrovsky Reaction
Hydrogen Evolution
Ag(111)
title_short A model for the Heyrovsky reaction as the second step in hydrogen evolution
title_full A model for the Heyrovsky reaction as the second step in hydrogen evolution
title_fullStr A model for the Heyrovsky reaction as the second step in hydrogen evolution
title_full_unstemmed A model for the Heyrovsky reaction as the second step in hydrogen evolution
title_sort A model for the Heyrovsky reaction as the second step in hydrogen evolution
dc.creator.none.fl_str_mv Santos, Elizabeth del Carmen
Hindelang, Peter
Quaino, Paola Monica
Schmickler, Wolfgang
author Santos, Elizabeth del Carmen
author_facet Santos, Elizabeth del Carmen
Hindelang, Peter
Quaino, Paola Monica
Schmickler, Wolfgang
author_role author
author2 Hindelang, Peter
Quaino, Paola Monica
Schmickler, Wolfgang
author2_role author
author
author
dc.subject.none.fl_str_mv Heyrovsky Reaction
Hydrogen Evolution
Ag(111)
topic Heyrovsky Reaction
Hydrogen Evolution
Ag(111)
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv On a number of electrodes the second step in hydrogen evolution is the reaction of a proton with an adsorbed hydrogen intermediate to form a molecule, which is also known as the Heyrovsky reaction. We have developed a model Hamiltonian for this reaction, which for concrete applications requires extensive calculations on the basis of density-functional theory. Explicit results are presented for a Ag(111) electrode. The rate-determining step is electron transfer to the proton that approaches the electrode from the solution. At the saddle point for this reaction the adsorbed hydrogen atom has moved a little away from the surface in order to reduce the repulsion of the product molecule. Electron transfer to the proton occurs when the distance between the two particles is close to the bond distance of the hydrogen molecule.
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: Hindelang, Peter. Institute of Theoretical Chemistry; Alemania
Fil: Quaino, Paola Monica. Institute of Theoretical Chemistry; Alemania. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Schmickler, Wolfgang. Institute of Theoretical Chemistry; Alemania
description On a number of electrodes the second step in hydrogen evolution is the reaction of a proton with an adsorbed hydrogen intermediate to form a molecule, which is also known as the Heyrovsky reaction. We have developed a model Hamiltonian for this reaction, which for concrete applications requires extensive calculations on the basis of density-functional theory. Explicit results are presented for a Ag(111) electrode. The rate-determining step is electron transfer to the proton that approaches the electrode from the solution. At the saddle point for this reaction the adsorbed hydrogen atom has moved a little away from the surface in order to reduce the repulsion of the product molecule. Electron transfer to the proton occurs when the distance between the two particles is close to the bond distance of the hydrogen molecule.
publishDate 2011
dc.date.none.fl_str_mv 2011-04
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/11336/74183
Santos, Elizabeth del Carmen; Hindelang, Peter; Quaino, Paola Monica; Schmickler, Wolfgang; A model for the Heyrovsky reaction as the second step in hydrogen evolution; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 13; 15; 4-2011; 6992-7000
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/74183
identifier_str_mv Santos, Elizabeth del Carmen; Hindelang, Peter; Quaino, Paola Monica; Schmickler, Wolfgang; A model for the Heyrovsky reaction as the second step in hydrogen evolution; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 13; 15; 4-2011; 6992-7000
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c0cp02748k
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp02748k#!divAbstract
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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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