Electrochemical charge transfer at a metallic electrode: A simulation study
Journal Article
·
· Journal of Chemical Physics
- School of Chemistry, University of Edinburgh, Edinburgh EH9 3JJ (United Kingdom)
- Edinburgh Parallel Computer Centre, University of Edinburgh, Edinburgh EH9 3JZ (United Kingdom)
The calculation of the Marcus free energy curves for electron transfer events between a redox species and a metallic electrode in an atomistic simulation designed to model the electrochemical interface with an ionic liquid is described. The calculation is performed on a system comprising a molten salt mixture confined between model metallic electrodes [Reed et al., J. Chem. Phys. 126, 084704 (2007)] which are maintained at a constant electrical potential. The calculation therefore includes a self-consistent description of the screening of the electrode potential by the liquid and the polarization of the electrode by the ions (image charge effects). The purpose of the study was to examine how the Marcus curves depend on the applied potential and on the distance of the redox species from an electrode. The pronounced oscillations in the mean electrical potential seen in molten salt systems in the ''double-layer'' region are not reflected in the reaction free energy for the electron transfer event. The reorganization energy depends markedly on the distance of the redox ion from the electrode surface because of image charge effects.
- OSTI ID:
- 21104017
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 128; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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