The electrochemical stability of thiols on gold surfaces

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 el...

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Autores principales: Salvarezza, Roberto Carlos, Carro, Pilar
Formato: Articulo Preprint
Lenguaje:Inglés
Publicado: 2018
Materias:
Química
Work function
Van der waals force
Physical chemistry
Adsorption
Density functional theory
Desorption
Chemistry
Surface energy
Stability (probability)
Electrochemistry
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/124385
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-124385
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Work function
Van der waals force
Physical chemistry
Adsorption
Density functional theory
Desorption
Chemistry
Surface energy
Stability (probability)
Electrochemistry
spellingShingle Química
Work function
Van der waals force
Physical chemistry
Adsorption
Density functional theory
Desorption
Chemistry
Surface energy
Stability (probability)
Electrochemistry
Salvarezza, Roberto Carlos
Carro, Pilar
The electrochemical stability of thiols on gold surfaces
topic_facet Química
Work function
Van der waals force
Physical chemistry
Adsorption
Density functional theory
Desorption
Chemistry
Surface energy
Stability (probability)
Electrochemistry
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.
format Articulo
Preprint
author Salvarezza, Roberto Carlos
Carro, Pilar
author_facet Salvarezza, Roberto Carlos
Carro, Pilar
author_sort Salvarezza, Roberto Carlos
title The electrochemical stability of thiols on gold surfaces
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 electrochemical stability of thiols on gold surfaces
publishDate 2018
url http://sedici.unlp.edu.ar/handle/10915/124385
work_keys_str_mv AT salvarezzarobertocarlos theelectrochemicalstabilityofthiolsongoldsurfaces
AT carropilar theelectrochemicalstabilityofthiolsongoldsurfaces
AT salvarezzarobertocarlos electrochemicalstabilityofthiolsongoldsurfaces
AT carropilar electrochemicalstabilityofthiolsongoldsurfaces
bdutipo_str Repositorios
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