Adsorption and electrochemical performance in Magnesium ion batteries on AlB monolayer: A DFT study

Magnesium ion batteries (MgIBs) are regarded crucial in meeting the energy demands of the future, and computational simulations have the potential to significantly expedite the search for improved technologies. The material features of the electrodes are key factors in ensuring the efficient performance of MgIBs. Within this piece of research, the viability of utilizing the two-dimensional AlB monolayer (AlBML) as the electrode material for Mg ions was investigated through first-principles calculations. The findings revealed that the storage capacity of AlBML for Mg ions surpasses that a lot of previously fabricated negative electrodes, reaching approximately 795.26 mAh g⁻¹. Moreover, the migration barriers for Mg ions within the AlBML were calculated to be 0.114 eV, indicating the potential for rapid charging and discharging. These results suggest that AlBML could serve as a promising cathode material for MgIBs, warranting further theoretical and experimental exploration.