文献类型：期刊文献

英文题名：Unrevealing Electroreduction Mechanism and Thermodynamic Behavior on the Nacl-Kcl-Mgcl2-Lacl3 Melt: Electrochemical Technologies and Dpmd Simulations

作者：Zhao, Jia[1,2]; Song, Zhitao[1,2]; Lu, Guimin[1,2]

机构：[1] National Engineering Research Center for Integrated Utilization of Salt Lake Resource, East China University of Science and Technology, Shanghai, 200237, China; [2] Joint International Laboratory for Potassium and Lithium Strategic Resources, East China University of Science and Technology, Shanghai, 200237, China

年份：2024

外文期刊名：SSRN

收录：EI(收录号：20240038109)

语种：英文

外文关键词：Binary alloys - Deposition - Electrodes - Electrolysis - Electrolytic reduction - Lanthanum alloys - Lanthanum compounds - Magnesium alloys - Magnesium compounds - Nucleation - Potassium compounds - Redox reactions - Sodium chloride - Thermodynamics

摘要：The electroreduction mechanism and thermodynamic behavior of the NaCl-KCl-MgCl2-LaCl3 (NKML) melt were revealed to promote the Mg-La alloy preparation via molten salt electrolysis. In the NKML system, Mg2+/La3+ electrodeposition on the W electrode at a temperature of 973 K was a one-step process, and their nucleation mode on the electrode surface belongs to instantaneous nucleation and was unaffected by the alloying process. The electrochemical co-deposition process of Mg and La in the NKML melt involved two types of Mg-La intermetallic compounds, Mg3La and MgLa, which transformed into the thermodynamically more stable Mg17La during potentiostatic electrolysis. Leveraging deep potential molecular dynamics (DPMD) simulation driven by machine learning, the thermodynamic behavior of the NKML system was evaluated from several aspects, including redox potential, local structure, and diffusion coefficients, which further provide insights into the electroreduction process of the NKML system. It has been confirmed by SEM-EDS microscopy that the cathodic deposits possess a bright phase and a dark phase, corresponding to Mg-La alloys and Mg, respectively. The Mg phase is the substrate, while the Mg-La emerges in a dense reticular distribution. ? 2024, The Authors. All rights reserved.