Electronic, thermodynamic and ion transport properties of the LiCl, LiBr and LiF electrolytes of liquid metal batteries

Abstract The electronic, thermodynamic and ion transport properties of the LiCl, LiBr and LiF electrolytes of liquid metal batteries are investigated by using the first principles and molecular dynamics. The results show that the LiBr electrolyte has the lowest melting point and the highest ion diffusion coefficient at the molten state. After doping a certain proportion of Cl and F, the diffusion coefficient of lithium ions in the LiBr is further improved. Hence, the LiBr is an excellent candidate for electrolytes of liquid metal batteries, which provides theoretical guidance for applications in the field of electrochemical energy storage.