Increasing the cell voltage of a magnesium ion battery with B₂₄O₂₄ anode through encapsulating halides: a DFT study

DFT calculations at the GGA/PBE/DNP computational level; were performed to determine the potential application of B₂₄O₂₄ nanocage as the anode of magnesium-ion batteries (MIBs). The calculated results indicate that the pristine B₂₄O₂₄ nanocage is a possible anode material with a voltage of 4.45 V. We also found that the encapsulated halides F^–, Cl^– and Br^– within the B₂₄O₂₄ nanocage can increase the voltage to 7.63, 7.53, and 7.51 V, respectively. These values are compared to previous reports in the literature. The present study results may provide a new perspective for the design of boron-oxygen-based anode nanostructures for MIBs.