Increase of γ‐Fe2O3/CNT composite quantum capacitance by structural design for performance optimization of electrode materials,International Journal of Quantum Chemistry

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Increase of γ‐Fe2O3/CNT composite quantum capacitance by structural design for performance optimization of electrode materials
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-02-07 , DOI: 10.1002/qua.26165
Vladislav V. Shunaev ₁ , Arseni V. Ushakov ₂ , Olga E. Glukhova _{1,

3}

Affiliation

Performance optimization of electrode materials for lithium‐ion batteries is one the most important scientific problems. In this paper, we suggest structural design of γ‐Fe₂O₃/CNT composite for increase of its quantum capacitance that is required by modern energy storage devices capable of quick transfer or accumulation of energy and ensuring long‐term autonomous operation. For this goal, we investigate the specific quantum capacitance of the γ‐Fe₂O₃/CNT composites with a different content of maghemite by quantum chemical methods. The content of maghemite is varied by length of CNTs as well as by number of γ‐Fe₂O₃ unit cell the weight ratio equals 13.71%, 20.74%, 26.69%, and 34.30%. It is found that the quantum capacitance grows with increasing maghemite concentration. Calculations show that the value of QC at the Fermi level for γ‐Fe₂O₃/CNT is correlated with the theoretical specific capacity of the material. Proposed in this work approach to calculating the quantum capacitance with further analysis of its dependence on voltage can be an effective tool for optimizing the content of the composite with the aim of balancing the Faradaic and non‐Faradaic component of its functional activity.

中文翻译：

通过优化电极材料性能的结构设计提高γ-Fe2O3/ CNT复合量子电容

锂离子电池电极材料的性能优化是最重要的科学问题之一。在本文中，我们建议了γ-Fe的结构设计₂ ö ₃用于由能够快速转移或能量的累积，并确保长期自主操作的现代的能量存储装置所需的其量子电容的增大/ CNT复合材料。为了这个目标，我们研究了γ-Fe的特定量子电容₂ Ø ₃ /碳纳米管复合材料的量子化学方法不同的内容磁赤铁矿。磁赤铁矿的含量通过CNT的长度以及通过的数目而变化了γ-Fe ₂ ö ₃晶胞的重量比等于13.71％，20.74％，26.69％和34.30％。发现量子电容随磁赤铁矿浓度的增加而增长。计算表明，QC中的费米能级为γ-铁值₂ ö ₃ / CNT与材料的理论比容量相关。在此工作方法中提出的通过进一步分析其对电压的依赖性来计算量子电容可以成为优化复合材料含量的有效工具，以平衡其功能活动的法拉第成分和非法拉第成分。

更新日期：2020-03-16

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