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.
A. Hollas, X. Wei, V. Murugesan, Z. Nie, B. Li, D. Reed, J. Liu, V. Sprenkle, W. Wang, A biomimetic high-capacity phenazine-based anolyte for aqueous organic redox flow batteries, Nature Energy 3, 508-514 (2018)