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对超级电容电极应用的石墨烯/h-化混合纳米板进行密度函数理论研究

Naveena Paramasivam¹, Anandan Sambandam², Baskaran Natesan¹

¹Condensed Matter Theory Lab., Department of Physics, National Institute of Technology, Tiruchirappalli, Tamil Nadu, 620015, India. nbaski@nitt.edu.

Physical chemistry chemical physics : PCCP

|October 30, 2023

概括

密度函数理论的计算表明,石墨烯/六角化 (h-BN) 混合纳米板是稳定的,适用于超级电容器. 特定的兴奋剂配置增强了电子性能和量子电容,用于先进的能量存储应用.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
电化学电化学电化学

背景情况:

石墨烯和六角化 (h-BN) 是具有独特电子特性的二维材料.
超级电容器需要先进的电极材料来有效地储存能量.

研究的目的:

评估原始石墨烯,h-BN及其混合纳米板作为超级电容器的潜在电极材料.
用理论计算来研究结构稳定性,电子性质和量子电容.

主要方法:

密度函数理论 (DFT) 的计算被用来建模和分析材料特性.
进行了结构优化,电荷密度分析和电子属性计算.

主要成果:

所有研究的纳米薄膜都表现出结构稳定性,其中石墨烯/h-BN混合物显示出强烈的相互作用.
用B-N对进行兴奋剂改变了费米水平,并增加了混合纳米片的有效质量.
纯净的h-BN显示出高量子电容 (31.539 μF cm−2),而C4B14N14混合体则达到22.518 μF cm−2.2.

结论:

石墨烯/h-BN混合纳米片对超级电容电极有前途.
电子特性和量子电容可以通过控制B-N兴奋剂度来调整.
这些材料适用于不对称的超级电容器应用.

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