为高性能超级电容器在双金属 CoV-LDH 中调整电荷存储:一种协同实验和机器学习的方法
Nadeem Hussain Solangi1, Rana R Neiber2, Bharat Prasad Sharma3,4
1State Key Laboratory of Chemical Resource Engineering and College of Chemistry, Beijing University of Chemical Technology, Beijing, PR China.
Small (Weinheim an der Bergstrasse, Germany)
|January 25, 2026
概括
控制的部分减少瓦纳层双氧化物 (CoV-LDHs) 引入氧空缺 (Vo) 以显著提高超级电容器的性能. 这种结合实验,DFT和ML的方法为先进的储能材料提供了可通用的策略.
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
- 计算化学计算化学
背景情况:
- 层状双氧化物 (LDH) 对于超级电容器 (SC) 来说至关重要.
- 部分减少是提高LDH电化学性能的关键策略.
- 氧空缺 (Vo) 对于调节LDH性能至关重要.
研究的目的:
- 设计使用受控部分还原在瓦纳层状双氧化物 (CoV-LDHs) 中的氧空 (Vo) 化学.
- 为了协同结合实验,密度函数理论 (DFT) 和机器学习 (ML) 方法.
- 为了提高超级电容器的Cov-LDH的电荷存储性能.
主要方法:
- 基于解决方案的部分减少协议,以引入氧气空缺.
- 对Vo-CoV-LDH电极的实验性表征.
- 密度函数理论 (DFT) 模拟以了解电子结构的修改.
- 机器学习 (ML) 模型将合成参数与电化学性能相关联.
主要成果:
- Vo-CoV-LDH的特异电容为2437 F g-1 (与未修改的CoV-LDH的1371 F g-1相比).
- 与未经处理的LDH (55%) 相比,提高了电容保持率 (78.4%在2-10 A g-1).
- 使用Vo-CoV-LDH的非对称超级电容器 (ASC) 装置实现了47.1Wh kg-1的能量密度.
- DFT证实了带隙缩小和费米水平附近的状态增加,增强导电性和氧化还原动力学.
- 在ML模型中,预测性能的确定系数>0.98.
结论:
- 控制的部分减少是设计Vo-CoV-LDHs用于高级超级电容器应用的有效方法.
- 实验,DFT和ML方法的协同集成为设计先进的储能材料提供了一个强大的,可通用的方法.
- 该研究显示了电化学性能的显著改善,并为材料设计提供了预测准确性.
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