Unraveling the Mechanisms of Overlimiting Current via Molecular Dynamics Simulation: Iodide Electrode Oxidation and Electrogenerated Iodine Interphase
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In this study, molecular dynamics (MD) simulations were performed on a ternary system comprising water, I2, and three types of salts: H3OClO4, LiClO4, and NaClO4, with varying weight percentages. The simulations revealed four distinct system morphologies - lamell, micelle, perforated lamella, and cylinder - depending on the relative ratios of the components. The findings demonstrate the potential to tailor system structures for specific applications. Experimental results also revealed abnormal voltammetric behavior during I− electro-oxidation, which is supported by the MD simulation resuls. These findings highlight the potential to tailor the system's morphology for various applications, offering new possibilities in material design and optimizing energy storage devices.