Computational insights into modulating the performance of MXene based electrode materials for rechargeable batteries.

MXene, a still-growing large family of two-dimensional (2D) materials, has aroused enormous attention in the scientific community. Owing to their high specific surface area, good electronic conductivity, stability, and hydrophilicity, MXene has found a wide application involving electromagnetic interference shielding, sensors, catalysis, and energy storage, etc. In the field of energy storage, MXenes are promising electrode materials for various metal-ion batteries and they are also effective anchoring materials for Li-S batteries. One of the most unique features of MXene is its abundant compositions, which renders us large room to modulate its properties. Besides, other effective approaches applicable to traditional 2D materials can also be used to optimize the performance of MXene. Theoretical calculations have played a significant role in predicting and screening high-performance MXene based electrode materials. So far, theoretical researchers have made much progress in optimizing the performance of MXene as electrode materials for various rechargeable batteries. In the present review, started by a brief introduction of the involved mechanism and basic calculation methods, we comprehensively overview the latest theoretical studies of modulating the performance of MXene based electrode materials for rechargeable batteries.