金属 CoSb 和 Janus Co2 AsSb 单层作为金属离子电池的有希望的阳极材料
Dildar Ahmed1, Nisar Muhammad1, Z J Ding1
1Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China. zjding@ustc.edu.cn.
Physical chemistry chemical physics : PCCP
|June 10, 2024
概括
通过打破结构对称性而创建的Janus Co2AsSb单层显示出增强的稳定性和明显提高的金属离子电池容量,与CoSb相比. 这种对称性打破可以提高下一代储能系统的性能.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 电化学 电化学 电化学
背景情况:
- 结构对称性破坏对于调整纳米层材料特性至关重要.
- 金属-化物 (CoSb) 单层被探索用于储能应用.
研究的目的:
- 通过打破CoSb.的外平面结构对称性来提出和研究Janus Co2AsSb单层.
- 评估CoSb和Janus Co2AsSb单层作为金属离子电池的阳极材料的稳定性和潜力.
主要方法:
- 第一原则计算.第一原则计算.
- 结构优化和初始分子动力学模拟.
- 电子结构计算.
主要成果:
- 与CoSb (900K) 相比,Janus Co2AsSb单层表现出增强的热稳定性 (1200K).
- 在Janus Co2AsSb (3578.69/2215.38 mA hg-1) 与CoSb (1038.28/1186.60 mA hg-1) 相比,Li/Na离子的理论特异容量得到了显著的改善.
- 由于电荷转移,对称性破坏增强了金属特性和电导率.
结论:
- 斯Co2AsSb单层是高性能金属离子电池的有希望的,稳定的阳极材料.
- 对称性破坏是一种有效的策略,用于升级材料特性,用于先进的能量存储.
- 这些发现为新型金属离子电池技术提供了潜力.
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