The electrochemical stability of thiols on gold surfaces

Autores
Salvarezza, Roberto Carlos; Carro, Pilar
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper we present a comparative analysis of the electrochemical stability of alkanethiols, aromatic and heterocyclic thiols on the Au(111) and Au(100) faces in relation to the theoretical energetic data. The peak potential and surface coverage are used as the key parameters to estimate the electrochemical stability while work function changes, adsorption energies and surface free energies calculated from periodic DFT, including van der Waals interactions, are used for the theoretical estimation. We find that the peak potentials do not correlate with work function changes and adsorption energies in particular for aromatic and heterocyclic thiols. In contrast, the reductive desorption potentials for the different thiols show a good correlation with the surface free energy of the SAMs estimated by density functional theory calculations. Surface coverage is a key factor that controls reductive desorption through van der Waals interactions.
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Carro, Pilar. Universidad de La Laguna; España
Materia
thiols
electrochemical stability
gold
surface free energy
Nivel de accesibilidad
acceso embargado
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/63814
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The electrochemical stability of thiols on gold surfacesSalvarezza, Roberto CarlosCarro, Pilarthiolselectrochemical stabilitygoldsurface free energyhttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2In this paper we present a comparative analysis of the electrochemical stability of alkanethiols, aromatic and heterocyclic thiols on the Au(111) and Au(100) faces in relation to the theoretical energetic data. The peak potential and surface coverage are used as the key parameters to estimate the electrochemical stability while work function changes, adsorption energies and surface free energies calculated from periodic DFT, including van der Waals interactions, are used for the theoretical estimation. We find that the peak potentials do not correlate with work function changes and adsorption energies in particular for aromatic and heterocyclic thiols. In contrast, the reductive desorption potentials for the different thiols show a good correlation with the surface free energy of the SAMs estimated by density functional theory calculations. Surface coverage is a key factor that controls reductive desorption through van der Waals interactions.Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Carro, Pilar. Universidad de La Laguna; EspañaElsevier Science Sa2017-10info:eu-repo/date/embargoEnd/2019-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/63814Salvarezza, Roberto Carlos; Carro, Pilar; The electrochemical stability of thiols on gold surfaces; Elsevier Science Sa; Journal of Electroanalytical Chemistry; 819; 10-2017; 234-2391572-6657CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jelechem.2017.10.046info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1572665717307543info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:46:12Zoai:ri.conicet.gov.ar:11336/63814instacron: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:34982025-10-15 14:46:12.993CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The electrochemical stability of thiols on gold surfaces
title The electrochemical stability of thiols on gold surfaces
spellingShingle The electrochemical stability of thiols on gold surfaces
Salvarezza, Roberto Carlos
thiols
electrochemical stability
gold
surface free energy
title_short The electrochemical stability of thiols on gold surfaces
title_full The electrochemical stability of thiols on gold surfaces
title_fullStr The electrochemical stability of thiols on gold surfaces
title_full_unstemmed The electrochemical stability of thiols on gold surfaces
title_sort The electrochemical stability of thiols on gold surfaces
dc.creator.none.fl_str_mv Salvarezza, Roberto Carlos
Carro, Pilar
author Salvarezza, Roberto Carlos
author_facet Salvarezza, Roberto Carlos
Carro, Pilar
author_role author
author2 Carro, Pilar
author2_role author
dc.subject.none.fl_str_mv thiols
electrochemical stability
gold
surface free energy
topic thiols
electrochemical stability
gold
surface free energy
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In this paper we present a comparative analysis of the electrochemical stability of alkanethiols, aromatic and heterocyclic thiols on the Au(111) and Au(100) faces in relation to the theoretical energetic data. The peak potential and surface coverage are used as the key parameters to estimate the electrochemical stability while work function changes, adsorption energies and surface free energies calculated from periodic DFT, including van der Waals interactions, are used for the theoretical estimation. We find that the peak potentials do not correlate with work function changes and adsorption energies in particular for aromatic and heterocyclic thiols. In contrast, the reductive desorption potentials for the different thiols show a good correlation with the surface free energy of the SAMs estimated by density functional theory calculations. Surface coverage is a key factor that controls reductive desorption through van der Waals interactions.
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Carro, Pilar. Universidad de La Laguna; España
description In this paper we present a comparative analysis of the electrochemical stability of alkanethiols, aromatic and heterocyclic thiols on the Au(111) and Au(100) faces in relation to the theoretical energetic data. The peak potential and surface coverage are used as the key parameters to estimate the electrochemical stability while work function changes, adsorption energies and surface free energies calculated from periodic DFT, including van der Waals interactions, are used for the theoretical estimation. We find that the peak potentials do not correlate with work function changes and adsorption energies in particular for aromatic and heterocyclic thiols. In contrast, the reductive desorption potentials for the different thiols show a good correlation with the surface free energy of the SAMs estimated by density functional theory calculations. Surface coverage is a key factor that controls reductive desorption through van der Waals interactions.
publishDate 2017
dc.date.none.fl_str_mv 2017-10
info:eu-repo/date/embargoEnd/2019-01-01
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/11336/63814
Salvarezza, Roberto Carlos; Carro, Pilar; The electrochemical stability of thiols on gold surfaces; Elsevier Science Sa; Journal of Electroanalytical Chemistry; 819; 10-2017; 234-239
1572-6657
CONICET Digital
CONICET
url http://hdl.handle.net/11336/63814
identifier_str_mv Salvarezza, Roberto Carlos; Carro, Pilar; The electrochemical stability of thiols on gold surfaces; Elsevier Science Sa; Journal of Electroanalytical Chemistry; 819; 10-2017; 234-239
1572-6657
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jelechem.2017.10.046
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1572665717307543
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv embargoedAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science Sa
publisher.none.fl_str_mv Elsevier Science Sa
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_ 1846082973698359296
score 12.891075

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