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A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations

Abstract : Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a prominent role in this field since they provide a microscopic picture of the mechanisms involved. The current state-of-the-art consists of treating the electrode as a perfect conductor, precluding the possibility to analyze the effect of its metallicity on the interfacial properties. Here, we show that the Thomas-Fermi model provides a very convenient framework to account for the screening of the electric field at the interface and differentiating good metals such as gold from imperfect conductors such as graphite. All the interfacial properties are modified by screening within the metal: the capacitance decreases significantly and both the structure and dynamics of the adsorbed electrolyte are affected. The proposed model opens the door for quantitative predictions of the capacitive properties of materials for energy storage. Published under license by AIP Publishing. https://doi.org/10.1063/5.0028232 ., s
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Laura Scalfi, Thomas Dufils, Kyle Reeves, Benjamin Rotenberg, Mathieu Salanne. A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations. Journal of Chemical Physics, American Institute of Physics, 2020, 153 (17), pp.174704. ⟨10.1063/5.0028232⟩. ⟨hal-02988148⟩

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