Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

Phosphite derivatives are well known as cathode electrolyte interphase (CEI)-forming additives for greatly enhancing the performance of cathode materials for use in high-voltage Li-ion batteries. Our computational screening suggests four phosphite molecules as promising candidates for effective CEI-forming electrolyte additives on the basis of density functional theory (DFT)-based calculations of their redox potentials and chemical reactivities with a hydrogen fluoride (HF) molecule. Our computational screening protocol provides a fast and inexpensive method for the development of novel CEI-forming electrolyte additives for use in high-voltage Li-ion batteries. We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materials via the first-principles calculations.