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评估g-graphyne衍生物作为超级电容器的电极材料的适用性

Mahsa Abbasi Kenarsari¹, Mohsen Vafaee², Mokhtar Nasrollahpour¹

¹Department of Chemistry, Tarbiat Modares University (TMU), P.O. Box 14115-175, Tehran, Iran.

Scientific reports

|September 12, 2023

概括

兴奋剂和g-graphyne中的缺陷显著提高了超级电容电极的量子电容. 用添加的γ-石墨烯和具有双空位的结构显示了能量储存能力的显著改善.

科学领域:

材料科学材料科学材料科学
计算化学的计算化学
电化学电化学电化学

背景情况:

γ-graphyne是一种新型的碳基,在储能方面具有潜在的应用.
量子电容是设计超级电容器中电极材料的关键参数.
了解g-graphyne的电子特性是优化其电容性的关键.

研究的目的:

为了研究纯粹的,杂的和有缺陷的γ-graphyne结构的量子电容.
评估兴奋剂 (B,Al,Si,N,P) 和空缺对g-graphyne电子特性和稳定性的影响.
为了确定高性能超级电容电极材料的最佳γ-graphyne结构.

主要方法:

密度函数理论 (DFT) 的计算被用来研究量子电容.
状态密度 (DOS) 图被用来分析围绕费米水平的电子结构.
凝聚能被计算出来,以评估使用过物和有缺陷的结构的稳定性.

主要成果:

无论是p型还是n型的兴奋剂都提高了g-graphyne的特定量子电容.
缺陷结构,包括单个和双个空位 (sp和sp2位置),保持了稳定性并显示出增强的容量.
用添加的γ-石墨烯达到2251.10F/gr,而具有双sp碳空缺的结构达到4221.69F/gr,明显超过原始结构 (1216.87F/gr).

结论:

兴奋剂和引入空缺是提高γ-graphyne量子电容的有效策略.
缺陷的γ-graphyne,特别是双空位,表现出优越的电容,使其成为超级电容电极的有希望的候选者.
这些发现为设计高效能储能装置的先进电极材料提供了宝贵的见解.

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