Understanding rechargeable magnesium ion batteries via first-principles computations: A comprehensive review

Magnesium ion batteries (MIBs) have attracted intensive attention due to their high capacity, high security, and low-cost properties. However, the performance of MIBs is seriously hindered by the intense polarization and slow diffusion kinetics of Mg2+. To solve these issues, numerous efforts based on first-principles calculations have been proposed. In this review, we summarize and discuss the latest advancement in theoretical studies on cathode and anode materials as well as electrolytes of MIBs, which mainly focuses on their thermodynamic properties, electronic structures, kinetic properties, and their relationship to electrochemical properties. On this basis, the prospects for the future development of MIBs are put forward. This paper will help researchers understand the working mechanism and screening law of MIBs materials.