Computational Quantum Chemistry Insights into the Mechanism of VO Reduction on Graphene-Based Electrodes.

The identity of active sites for redox reactions within vanadium redox flow batteries (VRFBs) isstill controversial despite decades of research into the matter. Here, we use density functional theory to examine the premise of selected surface functional groups as active sites and provide mechanistic insights into the reaction pathway for the positive electrode reaction. The adsorption of electroactive species on phenol and carbene-like edge carbon sites was compared using model aromatic clusters.