Charting the known chemical space for non-aqueous Lithium-air battery electrolyte solvents

摘要

The Li-Air battery is a very promising candidate for powering futuremobility, but finding a suitable electrolyte solvent for this technology turnedout to be a major problem. We present a systematic computational investigationof the known chemical space for possible Li-Air electrolyte solvents. It isshown that the problem of finding better Li-Air electrolyte solvents is notonly - as previously suggested - about maximizing Li+ and O2- solubilities, butabout finding the optimal balance of these solubilities with the viscosity ofthe solvent. As our results also show that trial-and-error experiments on knownchemicals are unlikely to succeed, full chemical sub-spaces for the mostpromising compound classes are investigated, and suggestions are made forfurther experiments. The proposed screening approach is transferable and robustand can readily be applied to optimize electrolytes for other electrochemicaldevices. It goes beyond the current state-of-the-art both in width (consideringthe number of compounds screened and the way they are selected), as well asdepth (considering the number and complexity of properties included).