Theoretical Investigation on the Properties and Behavior of Li۴Ti۵O۱۲ of intercalated Batteries Using Density Functional Theory (DFT)"

Lithium-titanate (Li۴Ti۵O۱۲), characterized by its monoclinic structure and C۱۲/c۱ space group, is theoretically investigated as an electrode material for Li-ion batteries due to several outstanding features, including high cycling stability and long operational life. Additionally, it exhibits minimal chance for the formation of solid electrolyte interphase (SEI) and dendritic lithium. In this study, important properties such as theoretical reaction voltage (TRV), rate capability, and the structural and electrical properties of the Li۴Ti۵O۱۲ spinel, are evaluated through density functional theory-based first principles calculations. Comparison of the delithiated and lithiated states of this material for these properties are carefully considered. Density of states (DOS) diagrams are also utilized to assess the electrical properties of the material