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

机译：计算洞察调节基于电池的MXENE基电极材料的性能

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摘要

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.
机译：MXene是一个仍在增长的二维（2D）材料大家族，在科学界引起了极大的关注。由于其高比表面积、良好的导电性、稳定性和亲水性，MXene在储能领域得到了广泛的应用，涉及电磁干扰屏蔽、传感器、催化和储能等，MXenes是一种很有前途的金属离子电池电极材料，也是锂硫电池的有效锚固材料。MXene最独特的特征之一是其丰富的成分，这使我们有很大的空间来调节其性质。此外，适用于传统2D材料的其他有效方法也可用于优化MXene的性能。理论计算在预测和筛选高性能MXene基电极材料方面发挥了重要作用。到目前为止，理论研究人员在优化MXene作为各种可充电电池电极材料的性能方面取得了很大进展。本文从简要介绍相关机理和基本计算方法入手，全面综述了调节MXene基二次电池电极材料性能的最新理论研究。

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