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.
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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)Key conceptsbatteries bonding analysis NMR