Molecular parameters controlling the energy storage capability of lithium polyaromatic hydrocarbon intercalation compounds

One route for improving the performance of Li-based batteries is to optimize the carbon-based electrode. In order to find the best carbon-based materials, the specific roles of the molecular and solid-state contributions have to be understood. Here, the molecular contributions are analyzed. A semi-quantitative method is proposed to compare the charge storage capability of polyaromatic hydrocarbon molecules (PAHs). For planar PAHs, the ability to store electrical energy is found to be to a large extend determined by a single parameter, that is the electronic hardness (half the electronic gap) multiplied the number of carbon atom in the molecule. A compilation of results for oligophenyls, oligoacenes and medium-size planar systems suggests trends in the dependence of the energy storage capability on the size and shape of the molecules.