A comparative DFT study on prospective application of C24, Si12C12, B12N12, B12P12, Al12N12, and Al12P12 nanoclusters as suitable anode materials for magnesium-ion batteries (MIBs)

In the present study, the interaction of both Mg and Mg2+ species with C-24, Si12C12, B12N12, B12P12, Al12N12, and Al12P12 fullerene-like cage structures are systematically investigated through density functional theory framework. Accordingly, the interaction energies and energy gaps are considered for these systems. The studied cages show remarkable cell voltage of 2.7-3.7 V, mainly owing to great differences in the interaction energies of Mg and Mg2+ adduct systems. Since design of high energy density materials is an attractive domain for researchers, the obtained results might be useful in designing new materials with even better energy storage density.