The Potential Application of B24N24 Cage in Li-, Na-, K-, and Mg-Ion Batteries: A DFT Investigation

The potential applications of the B24N24 cage in Li-, Na-, K-, and Mg-ion batteries (LIBs, SIBs, PIBs, and MgIBs) were explored using density functional theory. Three potential adsorption sites of M/Mq+ (M=Li, Na, K, and Mg) on the B24N24 cage were identified: above the tetragonal, hexagonal, and octagonal rings. In the case of the octagonal ring, the storage capacity of MgIBs was found to be 536 mAhg(-1), surpassing that of LIBs, SIBs, and PIBs with a value of 268 mAgh(-1). Furthermore, the sequence of cell voltages (V-cell) generated by the B24N24 cage in ion batteries was determined as follows: MgIBs (3.46 V) > LIBs (1.33 V) > SIBs (1.11 V) > PIBs (0.18 V). In both the tetragonal and hexagonal ring cases, the V-cell generated by the B24N24 cage were also highest in MgIBs, at 3.12 and 3.38 V, respectively. These findings indicate that the B24N24 cage could serve as a promising electrode material for MgIBs.