基于triazine的共价有机框架作为Na/K-离子电池的高容量阳极材料的第一原则研究
Sitong Liu1, Bo Liu1, Meidong Yu1
1College of Mathematics and Physics, Jinggangshan University, Ji'an, Jiangxi 343009, China. liubo@jgsu.edu.cn.
Physical chemistry chemical physics : PCCP
|December 19, 2023
概括
一种基于二层酸的新型共价有机框架 (TCOF) 显示为离子电池 (SIB) 和离子电池 (PIB) 的阳极具有前景. 这种材料具有出色的导电性,快速离子扩散,以及为下一代能源存储提供高储能.
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
- 计算化学计算化学
背景情况:
- 高性能阳极材料对于可充电离子电池 (NIB) 和离子电池 (KIB) 的发展至关重要.
- 联有机框架 (COF) 正因其可调节的结构和特性而成为有前途的候选者.
研究的目的:
- 研究基于二层三酸的共价有机框架 (二层TCOF) 作为NIB和KIB的阳极材料的潜力.
- 用理论计算来评估其电子特性,离子扩散动力学,存储容量和工作电压.
主要方法:
- 密度函数理论 (DFT) 的计算被用来系统地研究双层TCOF.
- 计算了电子带结构,吸附能,扩散障碍,理论容量和平均电压.
主要成果:
- 双层TCOF表现出2.01 eV的直接带间隙,在Na/K吸附时过渡到金属状态,确保良好的电子导电性.
- 低扩散障碍 (Na为0.45 eV,K为0.26 eV) 表明离子扩散速度快.
- 确定了628mAhg-1的高理论存储容量和合适的平均电压 (NIBs为0.53V,KIBs为0.48V).
结论:
- 双层TCOF表现出优异的电子导电性和快速Na/K离子扩散,使其成为一个有前途的阳极材料.
- 它的高理论容量和有利的运行电压表明了NIB和KIB的巨大潜力.
- 这项研究强调了TCOFs对于下一代离子电池技术的可行性.
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