AustralieFrV1, PascalFrancis, Checkpoint, bibRecord, 001D08

Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation

Identifieur interne : 001D08 ( PascalFrancis/Checkpoint ); précédent : 001D07; suivant : 001D09

Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation

Auteurs : Marc T. M. Koper [Pays-Bas]

Source :

Electrochimica acta [ 0013-4686 ] ; 2011.

RBID : Pascal:12-0325112

Descripteurs français

Pascal (Inist)
- Voltammétrie cyclique, Electrode, Etude comparative, Méthode fonctionnelle densité, Etude théorique, Ultravide, Platinoïde, Dissociation, Double couche électrochimique, Solution aqueuse, Orientation cristalline, Monocristal, Solution acide, Acide perchlorique, Interface électrode électrolyte, Distribution potentiel.

English descriptors

KwdEn :
- Acidic solution, Aqueous solution, Comparative study, Crystal orientation, Cyclic voltammetry, Density functional method, Dissociation, Electrochemical double layer, Electrode electrolyte interface, Electrodes, Perchloric acid, Platinoid, Potential distribution, Single crystal, Theoretical study, Ultrahigh vacuum.

Abstract

This paper discusses the relationship between the blank voltammetry of various hexagonally close-packed transition-metal electrodes, and DFT calculations of the binding energy of H, OH and 0 as well as UHV experiments on the dissociation of water on the same surfaces. The binding energies of H, OH and 0 can be used to predict the "phase diagram" of the electrode surface including the potentials of the transition between different surface states. The width of the voltammetric peaks corresponding to these transitions can be used to estimate the effective lateral interactions between the adsorbates involved, where effectively attractive interactions may often be explained by a replacement reaction. The detailed comparison shows that only for Pt(111) and Pd(111) the existence of a "double-layer region" is fully consistent with the available experimental and computational data. The Ru(0 001) surface does not have a double-layer region, but is covered with residues of water dissociation at every potential. The situation is unclear for Rh(111) and Ir(111) electrodes, for which a double-layer region has been claimed in the literature, but in both cases the claims are (at least partially) inconsistent with theoretical predictions.

Affiliations:

Pays-Bas

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Le document en format XML

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<term>Density functional method</term>
<term>Dissociation</term>
<term>Electrochemical double layer</term>
<term>Electrode electrolyte interface</term>
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<front><div type="abstract" xml:lang="en">This paper discusses the relationship between the blank voltammetry of various hexagonally close-packed transition-metal electrodes, and DFT calculations of the binding energy of H, OH and 0 as well as UHV experiments on the dissociation of water on the same surfaces. The binding energies of H, OH and 0 can be used to predict the "phase diagram" of the electrode surface including the potentials of the transition between different surface states. The width of the voltammetric peaks corresponding to these transitions can be used to estimate the effective lateral interactions between the adsorbates involved, where effectively attractive interactions may often be explained by a replacement reaction. The detailed comparison shows that only for Pt(111) and Pd(111) the existence of a "double-layer region" is fully consistent with the available experimental and computational data. The Ru(0 001) surface does not have a double-layer region, but is covered with residues of water dissociation at every potential. The situation is unclear for Rh(111) and Ir(111) electrodes, for which a double-layer region has been claimed in the literature, but in both cases the claims are (at least partially) inconsistent with theoretical predictions.</div>
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   |texte=   Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation
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Serveur d'exploration sur les relations entre la France et l'Australie

Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation

Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation

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