关于高的MXene Ti3C2的储存性能的第一原则计算 (N0.25O0.25F0.25S0.25) 2
Kechen Li1,2, Pengju Hao1, Qian Zhang1,2
1Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, PR China. zhangqian@jxust.edu.cn.
Dalton transactions (Cambridge, England : 2003)
|November 24, 2023
概括
这项研究引入了离子电池阳极的高MXenes,具有多个表面功能组. 这些新型材料表现出金属性质和出色的储能,为先进的电池技术铺平了道路.
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:
- 实验研究证实了Ti3C2Tx MXenes上的各种表面功能组.
- 现有的MXene阳极理论模型简化了表面化学,不反映现实.
研究的目的:
- 开发一个具有多个表面函数组的MXenes的理论模型.
- 为了研究这些新型MXenes作为离子电池阳极的电化学性能.
主要方法:
- 构建了一个具有多个表面功能组 (Ti3C2(N0.25O0.25F0.25S0.25) 2) 的高性MXene模型.
- 利用第一原则计算来评估表面吸附,扩散障碍和电化学性质.
- 分析了金属特性,原子吸附稳定性和扩散能量屏障.
主要成果:
- 单层Ti3C2 ((N0.25O0.25F0.25S0.25) 2具有金属特性.
- 原子的稳定吸附具有0.17 eV的低表面扩散能量屏障.
- 实现了385.38mAhg-1的储能,具有良好的速率性能和1V的低开放电路电压.
结论:
- 具有多个表面功能组的高性MXenes显示出作为离子电池的阳极材料的有希望的潜力.
- 开发的模型为理论研究提供了MXene表面的更现实的表示.
- 这项研究鼓励对高的MXenes进行进一步的实验和理论探索,以增强储存.
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