Theoretical Investigation of the Structure-Property Correlation of MXenes as Anode Materials for Alkali Metal Ion Batteries
Theoretical Investigation of the Structure-Property Correlation of MXenes as Anode Materials for Alkali Metal Ion Batteries
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DOI：
10.1021/acs.jpcc.0c02968
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发表时间：
2020-07-16
影响因子：
3.7
通讯作者：
Fan, Jun
中科院分区：
文献类型：
--
作者：
Li, Na;Li, Yiran;Fan, Jun
MXene已被广泛地用作Li、Na和K离子电池中的阳极材料。然而，MXene的结构性质与其电化学性能之间的相关性尚未完全了解。本文采用密度泛函理论计算方法，对五种典型的M3C2O2（M = V，Ti，Nb，Hf，Zr）的结构性质以及Li，Na，K原子在其上的吸附和扩散性质进行了详细的研究。计算结果表明，不同过渡金属基M3C2O2具有不同的结构特征，这对Li、Na和K原子在其表面的吸附和扩散行为有显著影响。因此，可以得出结论，可以通过选择适当的过渡金属或施加双轴应变来直接改变特定M3C2O2的晶格常数来优化M3C2O2基阳极材料的性能。总体而言，我们的研究结果将有助于有效地选择和设计有效的M3C2O2基负极材料的Li，Na和K离子电池，这也可能提供洞察力，选择和设计的其他二维材料为基础的电极材料在电池中。
MXenes have been extensively explored as anode materials in Li, Na, and K ion batteries. However, the correlation between structural properties of MXenes and their electrochemical performances has not been fully understood. In the present study, the structural properties of five typical M3C2O2 (M = V, Ti, Nb, Hf, and Zr) and the adsorption and diffusion properties of Li, Na, and K atoms on them are studied in detail by using density functional theory calculations. Based on our calculated results, we found that different transition-metal-based M3C2O2 possessed highly distinct structural properties, which significantly influence the adsorption and diffusion behaviors of Li, Na, and K atoms on them. Thus, it can be concluded that the performance of M3C2O2 -based anode materials can be optimized by selecting an appropriate transition metal or applying biaxial strain to directly change the lattice constant of specific M3C2O2. Overall, our results will be helpful for efficient selection and design of effective M3C2O2 -based anode materials for Li, Na, and K ion batteries, which may also offer insight for selection and design of other two-dimensional material-based electrode materials in batteries.