Model for the electrocatalysis of hydrogen evolution

Autores
Santos, Elisabeth; Lundin, Angelica; Poetting, Kay; Quaino, Paola Monica; Schmickler, Wolfgang
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We show how a theory for electrocatalysis developed in our group can be combined with density-functional theory in order to obtain free-energy surfaces for electrochemical reactions. The combined theory is applied to the first step in the hydrogen evolution reaction, which is a proton transfer from an electrolyte solution to a metal electrode. Explicit calculations have been performed for five metals: Pt, Au, Ag, Cu, and Cd. In accord with experimental findings we find a high activation energy for Cd, medium values for the coin metals, and on Pt the transfer occurs with little activation. These results are explained in terms of the position of the d band of these metals and their interactions with the hydrogen 1s orbital as the latter passes the Fermi level in the presence of the solvent
Fil: Santos, Elisabeth. Ulm University; Alemania
Fil: Lundin, Angelica. Ulm University; Alemania
Fil: Poetting, Kay. Ulm University; Alemania
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral; Argentina
Fil: Schmickler, Wolfgang. Ulm University; Alemania
Materia
HYDROGEN EVOLUTION REACTION
ELETROCATALYSTS
DENSITY OF STATES
D-BAND MODEL
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:11336/102230
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/102230
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Model for the electrocatalysis of hydrogen evolutionSantos, ElisabethLundin, AngelicaPoetting, KayQuaino, Paola MonicaSchmickler, WolfgangHYDROGEN EVOLUTION REACTIONELETROCATALYSTSDENSITY OF STATESD-BAND MODELhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We show how a theory for electrocatalysis developed in our group can be combined with density-functional theory in order to obtain free-energy surfaces for electrochemical reactions. The combined theory is applied to the first step in the hydrogen evolution reaction, which is a proton transfer from an electrolyte solution to a metal electrode. Explicit calculations have been performed for five metals: Pt, Au, Ag, Cu, and Cd. In accord with experimental findings we find a high activation energy for Cd, medium values for the coin metals, and on Pt the transfer occurs with little activation. These results are explained in terms of the position of the d band of these metals and their interactions with the hydrogen 1s orbital as the latter passes the Fermi level in the presence of the solventFil: Santos, Elisabeth. Ulm University; AlemaniaFil: Lundin, Angelica. Ulm University; AlemaniaFil: Poetting, Kay. Ulm University; AlemaniaFil: Quaino, Paola Monica. Universidad Nacional del Litoral; ArgentinaFil: Schmickler, Wolfgang. Ulm University; AlemaniaAmerican Physical Society2009-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/102230Santos, Elisabeth; Lundin, Angelica; Poetting, Kay; Quaino, Paola Monica; Schmickler, Wolfgang; Model for the electrocatalysis of hydrogen evolution; American Physical Society; Physical Review B; 79; 23; 6-2009; 235436-2354360163-1829CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.79.235436info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:43:26Zoai:ri.conicet.gov.ar:11336/102230instacron: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 09:43:26.673CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Model for the electrocatalysis of hydrogen evolution
title Model for the electrocatalysis of hydrogen evolution
spellingShingle Model for the electrocatalysis of hydrogen evolution
Santos, Elisabeth
HYDROGEN EVOLUTION REACTION
ELETROCATALYSTS
DENSITY OF STATES
D-BAND MODEL
title_short Model for the electrocatalysis of hydrogen evolution
title_full Model for the electrocatalysis of hydrogen evolution
title_fullStr Model for the electrocatalysis of hydrogen evolution
title_full_unstemmed Model for the electrocatalysis of hydrogen evolution
title_sort Model for the electrocatalysis of hydrogen evolution
dc.creator.none.fl_str_mv Santos, Elisabeth
Lundin, Angelica
Poetting, Kay
Quaino, Paola Monica
Schmickler, Wolfgang
author Santos, Elisabeth
author_facet Santos, Elisabeth
Lundin, Angelica
Poetting, Kay
Quaino, Paola Monica
Schmickler, Wolfgang
author_role author
author2 Lundin, Angelica
Poetting, Kay
Quaino, Paola Monica
Schmickler, Wolfgang
author2_role author
author
author
author
dc.subject.none.fl_str_mv HYDROGEN EVOLUTION REACTION
ELETROCATALYSTS
DENSITY OF STATES
D-BAND MODEL
topic HYDROGEN EVOLUTION REACTION
ELETROCATALYSTS
DENSITY OF STATES
D-BAND MODEL
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 show how a theory for electrocatalysis developed in our group can be combined with density-functional theory in order to obtain free-energy surfaces for electrochemical reactions. The combined theory is applied to the first step in the hydrogen evolution reaction, which is a proton transfer from an electrolyte solution to a metal electrode. Explicit calculations have been performed for five metals: Pt, Au, Ag, Cu, and Cd. In accord with experimental findings we find a high activation energy for Cd, medium values for the coin metals, and on Pt the transfer occurs with little activation. These results are explained in terms of the position of the d band of these metals and their interactions with the hydrogen 1s orbital as the latter passes the Fermi level in the presence of the solvent
Fil: Santos, Elisabeth. Ulm University; Alemania
Fil: Lundin, Angelica. Ulm University; Alemania
Fil: Poetting, Kay. Ulm University; Alemania
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral; Argentina
Fil: Schmickler, Wolfgang. Ulm University; Alemania
description We show how a theory for electrocatalysis developed in our group can be combined with density-functional theory in order to obtain free-energy surfaces for electrochemical reactions. The combined theory is applied to the first step in the hydrogen evolution reaction, which is a proton transfer from an electrolyte solution to a metal electrode. Explicit calculations have been performed for five metals: Pt, Au, Ag, Cu, and Cd. In accord with experimental findings we find a high activation energy for Cd, medium values for the coin metals, and on Pt the transfer occurs with little activation. These results are explained in terms of the position of the d band of these metals and their interactions with the hydrogen 1s orbital as the latter passes the Fermi level in the presence of the solvent
publishDate 2009
dc.date.none.fl_str_mv 2009-06
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/11336/102230
Santos, Elisabeth; Lundin, Angelica; Poetting, Kay; Quaino, Paola Monica; Schmickler, Wolfgang; Model for the electrocatalysis of hydrogen evolution; American Physical Society; Physical Review B; 79; 23; 6-2009; 235436-235436
0163-1829
CONICET Digital
CONICET
url http://hdl.handle.net/11336/102230
identifier_str_mv Santos, Elisabeth; Lundin, Angelica; Poetting, Kay; Quaino, Paola Monica; Schmickler, Wolfgang; Model for the electrocatalysis of hydrogen evolution; American Physical Society; Physical Review B; 79; 23; 6-2009; 235436-235436
0163-1829
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.79.235436
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 American Physical Society
publisher.none.fl_str_mv American Physical 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
_version_ 1842268602265239552
score 13.13397

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