Toward Higher Capacities of Hydrocarbon Cathodes in Dual-Ion Batteries

We report the electrochemical anion storage properties of a group of molecular solids of polycyclic aromatic hydrocarbons (PAHs): coronene, perylene, and triphenylene. We discover an interesting trend of progressively lower potentials for these three molecular solids. Our DFT calculations reveal that the inserted PF6 – anions preferably bind with the edge sites of the coronene molecules as opposed to being sandwiched between two coronene molecular planes. For smaller PAHs, the more edge sites in the solids may facilitate higher capacity values. However, small PAHs do face a greater challenge of dissolution in the nonaqueous electrolyte, which affects the cycling stability.