Virtual Screening for Lithium Ion Battery Electrolyte Additives

The use of high-throughput quantum chemistry to analyze and screen a materials structure library is demonstrated for fluoro- and alkyl-derivatized ethylene carbonate (EC). The fundamental properties of these systems are evaluated for potential application as graphite anode solid-electrolyte interface (SEI) additives in lithium ion battery electrolyte formulations. The effect of added substituents increases the electron affinity (EA) relative to EC which is a critical requirement for improved additive activity. The results presented here highlight fluorination as a promising chemistry for improving anode SEI additive properties and merits further computational and experimental examination.