Research Progress on the Application of FPMD in Molten Salt Electrolysis

The pyrometallurgical reprocessing of spent fuel developed by the United States is currently one of the most promising nuclear fuel reprocessing methods. The electroreduction, electrolytic refining, and electrodeposition processes involve electrochemical research in high-temperature molten chloride systems. In recent years, much progress has been made in simulating and studying molten-salt systems from a microscopic perspective using the first-principles molecular dynamics (FPMD) simulation technique. Using this method for simulation calculations is more conducive to analyzing the microscopic action mechanism and microscopic mechanism in the system from the atomic level and explaining the internal reasons for various electrochemical behaviors and phenomena. This opens up a new path for the study of molten-salt electrochemical systems. However, there are still a few systematic reviews of simulating work in first-principles computation. Therefore, this work summarizes the theoretical calculation work on molten-salt electrochemical systems of recent years, focusing on the research progress in computational aspects such as coordination properties, physical properties, and electrode behavior, which has good guiding value for the application of FPMD in molten-salt electrochemistry.