Theory of electrocatalysis: hydrogen evolution and more

Autores
Santos, Elizabeth del Carmen; Quaino, Paola Monica; Schmickler, W.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface is too large, and there is no satisfactory way to incorporate the electrode potential. In our group we have developed a theory of electrocatalysis, which combines DFT with our model for electrochemical electron transfer, and thereby avoids these difficulties. Our theory explains how a metal d band situated near the Fermi level can lower the energy of activation for a charge transfer reaction. An explicit application to the hydrogen evolution reaction gives results that agree very well with experimental data obtained both on plain and on nanostructured electrodes. Finally, we outline how our method can be extended to other reactions and presentfirst results for the adsorption of OH on Pt(111).
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: 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. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Schmickler, W.. Universitat Ulm; Alemania
Materia
ELECTROCATALYSIS
HYDROGEN
THEORY OF ELECTROCATALYSIS
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:11336/271119
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Theory of electrocatalysis: hydrogen evolution and moreSantos, Elizabeth del CarmenQuaino, Paola MonicaSchmickler, W.ELECTROCATALYSISHYDROGENTHEORY OF ELECTROCATALYSIShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface is too large, and there is no satisfactory way to incorporate the electrode potential. In our group we have developed a theory of electrocatalysis, which combines DFT with our model for electrochemical electron transfer, and thereby avoids these difficulties. Our theory explains how a metal d band situated near the Fermi level can lower the energy of activation for a charge transfer reaction. An explicit application to the hydrogen evolution reaction gives results that agree very well with experimental data obtained both on plain and on nanostructured electrodes. Finally, we outline how our method can be extended to other reactions and presentfirst results for the adsorption of OH on Pt(111).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: 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. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Schmickler, W.. Universitat Ulm; AlemaniaRoyal Society of Chemistry2012-06info: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/11336/271119Santos, Elizabeth del Carmen; Quaino, Paola Monica; Schmickler, W.; Theory of electrocatalysis: hydrogen evolution and more; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 32; 6-2012; 11224-112331463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp40717einfo:eu-repo/semantics/altIdentifier/doi/10.1039/C2CP40717Einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:37:57Zoai:ri.conicet.gov.ar:11336/271119instacron: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:34982025-09-29 10:37:57.877CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theory of electrocatalysis: hydrogen evolution and more
title Theory of electrocatalysis: hydrogen evolution and more
spellingShingle Theory of electrocatalysis: hydrogen evolution and more
Santos, Elizabeth del Carmen
ELECTROCATALYSIS
HYDROGEN
THEORY OF ELECTROCATALYSIS
title_short Theory of electrocatalysis: hydrogen evolution and more
title_full Theory of electrocatalysis: hydrogen evolution and more
title_fullStr Theory of electrocatalysis: hydrogen evolution and more
title_full_unstemmed Theory of electrocatalysis: hydrogen evolution and more
title_sort Theory of electrocatalysis: hydrogen evolution and more
dc.creator.none.fl_str_mv Santos, Elizabeth del Carmen
Quaino, Paola Monica
Schmickler, W.
author Santos, Elizabeth del Carmen
author_facet Santos, Elizabeth del Carmen
Quaino, Paola Monica
Schmickler, W.
author_role author
author2 Quaino, Paola Monica
Schmickler, W.
author2_role author
author
dc.subject.none.fl_str_mv ELECTROCATALYSIS
HYDROGEN
THEORY OF ELECTROCATALYSIS
topic ELECTROCATALYSIS
HYDROGEN
THEORY OF ELECTROCATALYSIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface is too large, and there is no satisfactory way to incorporate the electrode potential. In our group we have developed a theory of electrocatalysis, which combines DFT with our model for electrochemical electron transfer, and thereby avoids these difficulties. Our theory explains how a metal d band situated near the Fermi level can lower the energy of activation for a charge transfer reaction. An explicit application to the hydrogen evolution reaction gives results that agree very well with experimental data obtained both on plain and on nanostructured electrodes. Finally, we outline how our method can be extended to other reactions and presentfirst results for the adsorption of OH on Pt(111).
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: 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. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
Fil: Schmickler, W.. Universitat Ulm; Alemania
description Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface is too large, and there is no satisfactory way to incorporate the electrode potential. In our group we have developed a theory of electrocatalysis, which combines DFT with our model for electrochemical electron transfer, and thereby avoids these difficulties. Our theory explains how a metal d band situated near the Fermi level can lower the energy of activation for a charge transfer reaction. An explicit application to the hydrogen evolution reaction gives results that agree very well with experimental data obtained both on plain and on nanostructured electrodes. Finally, we outline how our method can be extended to other reactions and presentfirst results for the adsorption of OH on Pt(111).
publishDate 2012
dc.date.none.fl_str_mv 2012-06
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/11336/271119
Santos, Elizabeth del Carmen; Quaino, Paola Monica; Schmickler, W.; Theory of electrocatalysis: hydrogen evolution and more; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 32; 6-2012; 11224-11233
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/271119
identifier_str_mv Santos, Elizabeth del Carmen; Quaino, Paola Monica; Schmickler, W.; Theory of electrocatalysis: hydrogen evolution and more; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 32; 6-2012; 11224-11233
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/url/https://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp40717e
info:eu-repo/semantics/altIdentifier/doi/10.1039/C2CP40717E
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 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 13.070432

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