The Coordination of Titanium Ions and the Electrocrystallization Mechanism in Molten Chloride-Fluoride Salts

Abstract

In the electrochemical process, electrolyte composition is one of the key factors that determine the electrochemical behavior of elements. In this work, the nucleation mechanism and deposition process of titanium ions after the introduction of fluoride ions into molten salt were analyzed in detail by electrochemical technology, and the coordination behavior between fluorine ions and titanium was explored by molecular dynamics simulation, revealing the relationship between the electrocrystallization mechanism of titanium and its coordination properties. It can be found that the electrocrystallization mechanism of titanium ions is related to its coordination structure. Under our experimental conditions, the Ti-Cl bond in the system was gradually replaced by the Ti-F bond. This will lead to the change of charge transfer and ion diffusion of titanium ions, which will have an important effect on the electrocrystallization processes. This work has an important guiding significance for further study on the influence of different molten salt systems on the electrocrystallization mechanism of molten salt electrolytic titanium.