基于VS2的高效单原子催化剂用于硫电池的理论研究
Yao Liu1,2, Yang Li1,2, Jinhui Zhang1,2
1Institute of Zhejiang University, Quzhou, 324000, China. dswang@zju.edu.cn.
Physical chemistry chemical physics : PCCP
|December 13, 2023
概括
嵌入瓦纳二硫化物 (VS2) 的过渡金属催化剂可以通过抑制聚硫化物穿,显著提高硫 (Li-S) 电池性能. Ni@VS2显示了充电和放电反应的最佳性能.
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
- 计算化学的计算化学
背景情况:
- 硫 (Li-S) 电池具有高能量密度,但存在性能限制.
- 聚硫化物中间体的穿效应阻碍了Li-S电池的效率.
研究的目的:
- 为了研究嵌入过渡金属 (TM) 的二硫化物 (VS2) 作为Li-S电池的阴极催化剂.
- 阐明TM@VS2催化剂在原子水平上提高Li-S电池性能的机制.
主要方法:
- 密度函数理论 (DFT) 的计算用于对10个TM原子进行原子级选.
- 计算的重点是聚硫化物和电化学反应的能量屏障的结合强度.
主要成果:
- 五个选定的TM@VS2催化剂通过共价键与多硫化中间体强烈结合,抑制了穿效应.
- 在充电过程中,Ni@VS2对Li2S呈现出较低的分解能障碍,在放电过程中呈现出最佳的Gibbs自由能量.
结论:
- 基于VS2的过渡金属单原子催化剂有效地定TM原子并减轻Li-S电池中的穿效应.
- 该研究提供了机械学的理解,并为设计Li-S电池的先进阴极催化剂提供了参考.
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