Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (M n+1 C n , where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pris...

中文翻译：

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系统地从头开始回顾有前途的2D MXene单层对锂离子电池的应用

二维材料因其在锂离子电池应用中的出色性能而受到越来越多的关注。特别地，由于其无与伦比的快速充电性能和高容量承诺，近来在这一方面引起了极大的兴趣，这种材料家族称为MXenes（M n + 1 C n，其中n = 1，2，3）。在本文中，我们根据系统化的DFT计算，回顾了MXene材料在锂离子电池应用方面的最新计算进展。已经讨论了20种不同的MXene（M：Sc，Ti，V，Cr，Nb，Mo，Hf，Ta，W和Zr）的结构，机械，动力学和电学性质。通过锂离子结合能，开路电压值和锂迁移能垒，进一步研究了这些MXene单层电池的性能。