使用密度函数理论对Co-doped α-MnO2用于超级电容器应用的量子电容的理论研究
Ariya K Vijayan1, Sreehari M S1, Simran Kour1
1Department of Physics, Central University of Punjab, Bathinda, Punjab, India, 151401. alsharma@cup.edu.in.
Physical chemistry chemical physics : PCCP
|September 19, 2023
概括
兴奋剂显著增强超级电容的二氧化 (MnO2). 这项研究表明,Co-doped MnO2提供了更好的导电性和量子电容,使其成为先进的能量存储设备的理想选择.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算物理 计算物理
背景情况:
- 可再生能源储能需要高效的超级电容器 (SC).
- 二氧化 (MnO2) 是一个有前途的SC电极材料,由于其丰富和理论电容.
- 二氧化的低电导率阻碍了其实际应用.
研究的目的:
- 使用第一原理计算,研究 (Co) 兴奋剂对α-二氧化物 (α-MnO2) 的量子电容 (CQC) 和表面电荷 (Q) 的影响.
- 为了提高MnO2的电导率和电容性能,用于超级电容器应用.
主要方法:
- 基于密度函数理论 (DFT) 的第一原则计算.
- 对原始和联合化α-MnO2.2的结构稳定性,电子带结构,量子电容和表面电荷的分析.
主要成果:
- 化改善了α-MnO2.2的结构稳定性,电导率,潜在窗口和量子电容.
- 缩短的带间隙和局部状态接近费米水平在Co-doped MnO2增强CQC.
- 25%的Codoping度 (Mn6Co2O16) 导致CQC为2412.59μF cm−2,与原始MnO2 (471.18 μF cm−2) 相比增加了五倍.
- 联合合的MnO2在更高的正偏差下表现出更高的CQC和表面电荷.
结论:
- 联合合的α-MnO2显示了水性超级电容器显著增强的电容性能.
- 该材料显示出作为不对称超级电容器的阳极材料的潜力.
- 通过替代调整电子状态是一种有效的策略,可以克服MnO2.2的导电性限制.
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