迪拉克化单层作为性金属离子电池的有吸引力的无粘合剂阳极
Hao-Yu Liu1,2, Bokai Zhang1,2, Zhi-Yong Wang1,2
1School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Langmuir : the ACS journal of surfaces and colloids
|January 3, 2024
概括
四角性化 (t-BN) 显示出作为性金属离子电池的轻量级,无粘合剂的阳极的前景. 这种材料提供了出色的电子和离子导电性,高特异性容量和强大的稳定性,用于下一代储能.
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:
- 可充电金属 (AM) 离子电池需要先进的阳极材料来提高性能.
- 开发具有高电化学性能的通用阳极材料仍然是一个重大挑战.
研究的目的:
- 评估无间隙的迪拉克四边形化 (t-BN) 单层作为AM离子电池的轻量级,无粘合剂的阳极材料的潜力.
- 用第一原则计算系统评估其电化学特性.
主要方法:
- 采用了全面的第一原则计算.
- 电子和离子导电性的评估.
- 对离子扩散屏障和特定容量的评估.
- 通过初始分子动力学模拟,分析能量密度,热稳定性,机械强度和循环耐用性.
主要成果:
- 这种t-BN单层对Li,Na和K离子具有理想的电子导电性和出色的离子导电性.
- 有利的平面扩散屏障 (0.36,0.18,0.19 eV对于Li,Na,K) 和适度的亲和力对金属原子.
- 预测的超高特定容量为:1080 mA hg-1 (Li),5400 mA hg-1 (Na) 和2160 mA hg-1 (K).
- 低平均开放电路电压 (0.033,0.203,0.300V) 和高能量密度 (3240,13500,5680mWhg-1对于Li,Na,K).
- 强大的热稳定性高达400K,良好的机械强度和循环耐用性.
结论:
- 在金属离子电池中,t-BN单层是无粘合剂阳极应用的有希望的候选者.
- 其独特的电子和离子特性,高容量和稳定性使其成为下一代储能解决方案的吸引力.
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