Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries

Tris (trimethylsilyl) borate (TMSB) is well known as a novel cathode electrolyte interphase (CEI)-forming additive for improving the cycle performance of LiCoO₂/graphite lithium-ion batteries. We suggest five borate derivatives as promising candidates for CEI-forming additives resulting in higher performance than TMSB as determined via first-principles density functional calculations of oxidation potentials, reduction potentials, and F⁻ binding affinities. This computational screening protocol provides a faster method for the development of new CEI-forming electrolyte additives in lithium-ion batteries.