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

Autor: Yang Yang, Jianhui Lan, Bo Liang, Di Wang, Liman Chen, Meng Zhang, Caishan Jiao, Guixiang Wang, Geldiyev, Rejep, Yifan Li, Zhenhang Zheng, Yang Sun, Wentao Zhou, Weiqun Shi
Předmět:
Zdroj: Journal of The Electrochemical Society; Mar2022, Vol. 169 Issue 3, p1-9, 9p
Abstrakt: 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 U3+ 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 zdirection caused by layered distribution was found to explain the limitation of diffusion in z-direction at the interface. [ABSTRACT FROM AUTHOR]
Databáze: Supplemental Index