Hydrogen evolution on single-crystal copper and silver: A theoretical study

Autores
Santos, Elizabeth del Carmen; Pötting, Kay; Lundin, Angelica; Quaino, Paola Monica; Schmickler, Wolfgang
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Hydrogen evolution on single-crystal copper and silver is investigated by a combination of density functional theory and a theory developed in our own group. At short times, the reaction rate is determined by the transfer of the first proton to the electrode surface. In accord with experiment, we find for both metals that this reaction proceeds faster on the (111) surfaces than on the (100) ones. The main cause is the lower, that is, more favourable, adsorption energy on the former surfaces. On both silver surfaces, the second step is electrochemical desorption. The same mechanism is likely to operate on copper.
Fil: Santos, Elizabeth del Carmen. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Institute of Theoretical Chemistry; Alemania
Fil: Pötting, Kay. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Lundin, Angelica. 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; Argentina
Fil: Schmickler, Wolfgang. Institute of Theoretical Chemistry; Alemania
Materia
Adsorption
Copper
Density
Electrochemistry
Functional Calculations
Silver
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:11336/64312
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Hydrogen evolution on single-crystal copper and silver: A theoretical studySantos, Elizabeth del CarmenPötting, KayLundin, AngelicaQuaino, Paola MonicaSchmickler, WolfgangAdsorptionCopperDensityElectrochemistryFunctional CalculationsSilverhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Hydrogen evolution on single-crystal copper and silver is investigated by a combination of density functional theory and a theory developed in our own group. At short times, the reaction rate is determined by the transfer of the first proton to the electrode surface. In accord with experiment, we find for both metals that this reaction proceeds faster on the (111) surfaces than on the (100) ones. The main cause is the lower, that is, more favourable, adsorption energy on the former surfaces. On both silver surfaces, the second step is electrochemical desorption. The same mechanism is likely to operate on copper.Fil: Santos, Elizabeth del Carmen. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Institute of Theoretical Chemistry; AlemaniaFil: Pötting, Kay. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Lundin, Angelica. 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; ArgentinaFil: Schmickler, Wolfgang. Institute of Theoretical Chemistry; AlemaniaWiley VCH Verlag2010-05-03info: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/11336/64312Santos, Elizabeth del Carmen; Pötting, Kay; Lundin, Angelica; Quaino, Paola Monica; Schmickler, Wolfgang; Hydrogen evolution on single-crystal copper and silver: A theoretical study; Wiley VCH Verlag; Chemphyschem; 11; 7; 3-5-2010; 1491-14951439-42351439-7641CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200900808info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.200900808info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:50:20Zoai:ri.conicet.gov.ar:11336/64312instacron: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 09:50:20.932CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen evolution on single-crystal copper and silver: A theoretical study
title Hydrogen evolution on single-crystal copper and silver: A theoretical study
spellingShingle Hydrogen evolution on single-crystal copper and silver: A theoretical study
Santos, Elizabeth del Carmen
Adsorption
Copper
Density
Electrochemistry
Functional Calculations
Silver
title_short Hydrogen evolution on single-crystal copper and silver: A theoretical study
title_full Hydrogen evolution on single-crystal copper and silver: A theoretical study
title_fullStr Hydrogen evolution on single-crystal copper and silver: A theoretical study
title_full_unstemmed Hydrogen evolution on single-crystal copper and silver: A theoretical study
title_sort Hydrogen evolution on single-crystal copper and silver: A theoretical study
dc.creator.none.fl_str_mv Santos, Elizabeth del Carmen
Pötting, Kay
Lundin, Angelica
Quaino, Paola Monica
Schmickler, Wolfgang
author Santos, Elizabeth del Carmen
author_facet Santos, Elizabeth del Carmen
Pötting, Kay
Lundin, Angelica
Quaino, Paola Monica
Schmickler, Wolfgang
author_role author
author2 Pötting, Kay
Lundin, Angelica
Quaino, Paola Monica
Schmickler, Wolfgang
author2_role author
author
author
author
dc.subject.none.fl_str_mv Adsorption
Copper
Density
Electrochemistry
Functional Calculations
Silver
topic Adsorption
Copper
Density
Electrochemistry
Functional Calculations
Silver
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 evolution on single-crystal copper and silver is investigated by a combination of density functional theory and a theory developed in our own group. At short times, the reaction rate is determined by the transfer of the first proton to the electrode surface. In accord with experiment, we find for both metals that this reaction proceeds faster on the (111) surfaces than on the (100) ones. The main cause is the lower, that is, more favourable, adsorption energy on the former surfaces. On both silver surfaces, the second step is electrochemical desorption. The same mechanism is likely to operate on copper.
Fil: Santos, Elizabeth del Carmen. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Institute of Theoretical Chemistry; Alemania
Fil: Pötting, Kay. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Lundin, Angelica. 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; Argentina
Fil: Schmickler, Wolfgang. Institute of Theoretical Chemistry; Alemania
description Hydrogen evolution on single-crystal copper and silver is investigated by a combination of density functional theory and a theory developed in our own group. At short times, the reaction rate is determined by the transfer of the first proton to the electrode surface. In accord with experiment, we find for both metals that this reaction proceeds faster on the (111) surfaces than on the (100) ones. The main cause is the lower, that is, more favourable, adsorption energy on the former surfaces. On both silver surfaces, the second step is electrochemical desorption. The same mechanism is likely to operate on copper.
publishDate 2010
dc.date.none.fl_str_mv 2010-05-03
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/11336/64312
Santos, Elizabeth del Carmen; Pötting, Kay; Lundin, Angelica; Quaino, Paola Monica; Schmickler, Wolfgang; Hydrogen evolution on single-crystal copper and silver: A theoretical study; Wiley VCH Verlag; Chemphyschem; 11; 7; 3-5-2010; 1491-1495
1439-4235
1439-7641
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64312
identifier_str_mv Santos, Elizabeth del Carmen; Pötting, Kay; Lundin, Angelica; Quaino, Paola Monica; Schmickler, Wolfgang; Hydrogen evolution on single-crystal copper and silver: A theoretical study; Wiley VCH Verlag; Chemphyschem; 11; 7; 3-5-2010; 1491-1495
1439-4235
1439-7641
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://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200900808
info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.200900808
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 Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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_ 1842269025615216640
score 13.13397

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