Molecular Dynamics Simulations of Metal Electrode/Molten LiCl-KCl-UCl3 Mixtures Interface

Y Yang and JH Lan and B Liang and D Wang and LM Chen and M Zhang and CS Jiao and GX Wang and R Geldiyev and YF Li and ZH Zheng and Y Sun and WT Zhou and WQ Shi, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 032503 (2022).

DOI: 10.1149/1945-7111/ac579a

The structural and dynamical properties of the interface between metal electrode/molten LiCl-KCl-UCl3 mixtures were studied through constant charge molecular dynamics simulation. We observed a layered structure of the metal electrode/molten LiCl-KCl-UCl3 mixtures interface composed by multiple layers of anions and cations. The distribution of U-3(+) at the interface was ordered, and the increase of electrode charges promoted this ordered interfacial distribution. The differential capacitance curve was a flattened and bell-like shape with the maximum at a negative surface charge due to the characteristic adsorption of cations. Moreover, the interfacial dynamical properties were described qualitatively, and an additional barrier to the diffusion along z-direction caused by layered distribution was found to explain the limitation of diffusion in z-direction at the interface. (C) 2022 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.

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