对于离子电池的N-,P-和As-Doped Graphdiynes的极佳阳极性能
1Department of Chemical Engineering, University College London, LondonWC1E 7JE,U.K.
ACS omega
|October 2, 2023
概括
用,或对石墨烯 (GDY) 的兴奋剂显著提高了其用于可充电电池的阳极容量. 这些杂材料显示出优异的热稳定性和改进的储存潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术纳米技术
- 电化学 电化学 电化学
背景情况:
- 石墨烯 (GDY) 是一种二维碳全方位,在储能方面具有潜在的应用.
- 原始GDY阳极的理论容量有限,需要提高性能.
- 作为一种改善GDY电化学性质的策略,人们正在探索兴奋剂.
研究的目的:
- 为了研究 (N), (P) 和 (As) 的阳极性能,化石墨烯 (GDY).
- 评估化GDY材料的结构稳定性,理论容量和扩散动力学.
主要方法:
- 用第一原则计算来研究杂的GDY结构.
- 最初的分子动力学模拟评估了1000 K的热稳定性.
- 过渡状态计算确定了扩散障碍.
主要成果:
- 使用N,P和As的GDY具有高的理论容量,分别为2209,2031和1681 mA h/g.
- 用过的GDY表现出极好的热稳定性,在1000K时保持稳定.
- 杂GDY中的扩散障碍与原始GDY相比,确保有效的离子传输.
结论:
- 用N,P或As合石墨烯是一种有效的策略,可以显著提高阳极容量.
- 增强的容量归因于结构修改造成的结合点增加.
- 杂的GDY为下一代可充电电池提供了有前途的性能.
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