LAUSR

Phenazines are an emerging class of organic compounds that have been recently utilized in aqueous redox flow batteries, a promising technology for large-scale energy storage. By performing a virtual screening based on density functional theory calculations, we investigate the redox-potentials of ~100 phenazine derivatives in aqueous media containing various electron-donating or -withdrawing groups at different positions. The calculations identify the crucial positions that should be functionalized with multiple hydroxo groups in order to design new anolytes. The combined experimental-computational methodology reported here has guided us to develop a new molecule with a record lower redox potential as stable anolyte for aqueous redox flow batteries.