关于素/化物逆氧介质及其在接近电池中的O2释放中的作用的计算研究
Adriano Pierini1, Angelica Petrongari1, Vanessa Piacentini1
1Chemistry Department, University of Rome "La Sapienza", P. A. Moro 5, 00185 Rome, Italy.
The journal of physical chemistry. A
|October 27, 2023
概括
比更有效地将过氧化 (Li2O2) 氧化为氧气,特别是在高电流溶剂中. 这项研究探讨了素介质,以提高空气电池的性能.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 电化学 电化学 电化学
背景情况:
- 空气电池是有前途的储能设备.
- 了解放电产品 (Li2O2) 的反应性对于电池循环至关重要.
- 素/化物氧化还原介质正在探索改善Li2O2分解.
研究的目的:
- 以计算方式研究Li2O2与素/化物介质的氧化还原反应.
- 评估和作为氧化还原介质的有效性.
- 探索溶剂介电常数对这些反应的影响.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 使用双混合功能,以实现高精度.
- 隐式溶剂模型的应用来模拟溶解效应.
主要成果:
- 在氧化Li2O2到O2方面比更有效.
- 在低介电溶剂中,只有会自发促进Li2O2氧化和单片氧释放.
- 在高电解液溶剂中,这两种素都能自发反应,导致高度外热反应和单片氧生成.
- 旋转轨道合在系统间交叉中的作用也得到了评估.
结论:
- 与相比,显示出优越的性能作为Li2O2分解的氧化还原媒介.
- 溶剂介电性质对氧化还原反应的可行性和外热性产生重大影响.
- 这些发现为先进的电池技术设计高效的氧化还原介质提供了洞察力.
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