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一个TiSe单层作为Li/Na/K离子电池应用的高级阳极

Mengke Wang¹, Shan Wang², Yunye Liang¹

¹Department of Physics, Shanghai Normal University, Shanghai 200234, P. R. China. yexiang@shnu.edu.cn.

Physical chemistry chemical physics : PCCP

|September 4, 2023

概括

双维的化 (TiSe) 单层证明了,和离子电池的优秀能量储存. 它的高稳定性和容量使其成为下一代电池的有希望的阳极材料.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学的计算化学

背景情况:

开发先进的阳极材料对于提高离子,离子和离子电池的性能至关重要.
二维材料为储能应用提供了独特的性能.

研究的目的:

为了研究二维化 (TiSe) 单层的储能能力.
评估TiSe作为离子,离子和K离子电池的潜在阳极材料.

主要方法:

用密度函数理论 (DFT) 的计算来研究电子和结构性质.
最初分子动力学 (AIMD) 模拟用于评估高温 (800 K) 的热力学稳定性.
进行了离子扩散屏障和理论特异容量的计算.

主要成果:

TiSe单层表现出高热力学稳定性,最高可达800 K.
低离子扩散障碍 (0.29 eV为Li,0.36 eV为Na,0.33 eV为K) 表示高速率容量.
预测Li,Na和K离子的理论特异容量为422.63 mA hg-1和高能量密度.
完全充电的TiSe单层显示出机械稳定性.

结论:

TiSe单层具有出色的电化学性能,包括高稳定性,离子流动性和容量.
TiSe是下一代离子,离子和K离子电池中阳极材料的非常有前途的候选材料.

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