Biomimetic anolyte for aqueous redox flow batteries
In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries.
The redox flow battery paper focused on getting a water-soluble, high reversible capacity electrolyte. Phenazine-based compound proved very promising and DFT calculations helped predict their solvation energies, redox behavior and NMR signatures.