Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries

Quinones have been widely studied as a potential catholyte in water-based redox flow batteries (RFBs) due to their ability carry both electrons and protons aqueous solutions. The wide variety of quinones derivatives offers exciting opportunities optimize the device performance while poses theoretical challenges quantify electrochemical behavior required for molecular design. Computational screening target with high is far from satisfactory. While solvation affects application RFBs terms windows, stability, charge transport, experimental data structure free energies are rarely available if not incomplete. Besides, conventional thermodynamic models mostly unreliable estimate properties direct interest applications. Here, we analyze hydration more than 1,400 by combining first-principles calculations classical density functional theory. In order attain chemical insights possible trends, special attention placed on effects “backbones” groups behavior. results provide basis design, synthesis, high-performance catholytes electrical energy storage.