Increasing the cell voltage of a magnesium ion battery with B 24 O 24 anode through encapsulating halides: a DFT study

ABSTRACTDFT 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.KEYWORDS: Mg-ion batteriesB24O24 nanocageanode Disclosure statementNo potential conflict of interest was reported by the author(s).Supporting informationCartesian coordinates of the studied complexes.