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 (Vcell) 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 Vcell 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

Shuailing Ma, Junkai Wang and Zhenxia Huang