A DFT study of C24N24 Fullerene as Anode Material in Li-, Na-, K-, and Mg-Ion Batteries

The prospective use of C24N24 fullerene in Li-, Na-, K-, and Mg-ion batteries (MIBs) was evaluated by density functional theory. The results showed that M-ion (M=Li, Na, K, and Mg) and M-atom were absorbed in the N4 cavity of C24N24 fullerene. The storage capacity of Mg-ion batteries (MgIBs) is 516 mAhg-1, which is larger than that of Li-, Na-, and K-ion batteries (LIBs, SIBs, and PIBs) with a value of 258 mAgh-1. Moreover, the cell voltages for LIBs, SIBs, PIBs, and MgIBs were calculated when C24N24 fullerene was used as the anode material. The results of the calculations are -1.75 V, -1.81 V, -2.82 V, and 2.74 V towards LIBs, SIBs, PIBs, and MgIBs, respectively. This research demonstrates that C24N24 fullerene may be a useful electrode material for MgIBs