Stability Predictions for Dimethoxybenzene Based Catholyte Materials

Nonaqueous redox flow batteries show promise for use as large-scale energy storage devices, but further work must be done to develop stable electroactive species. Here we describe a computational method for the systematic molecular design of dimethoxybenzene based catholyte materials. In particular key predictors of electrochemical stability for materials with different functional groups have been developed. The approach provides a computational stability prediction and high throughput screening method for future synthesis and electrochemical testing. Dimethoxybenzene compounds were synthesized and tested according to the predictions, which show promise for functional group variation within the molecular family. The application of a robust molecular screening method will decrease the time needed to identify promising molecules for further testing and aid design of novel electroactive materials.