对于先进的离子电池,Na3V2(PO4) 3是正极材料:修改策略和密度函数理论计算
Zhaoyang Wang1, Zhi Li2, Zijuan Du3
1Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry Engineering, School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, China; State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China.
Journal of colloid and interface science
|December 7, 2024
概括
离子电池 (SIB) 为离子电池提供了一个可持续的替代品. 本综述探讨了Na3V2(PO4) 3 (NVP) 阴极修改和密度函数理论 (DFT) 应用,以提高SIB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
- 计算化学计算化学
背景情况:
- 对于像二次电池这样的储能系统的需求不断增长,这些系统由电动汽车和智能电网驱动.
- 由于资源的限制,离子电池 (LIB) 的限制.
- 离子电池 (SIB) 作为一个有希望的替代品的出现,正极材料是关键的挑战.
研究的目的:
- 审查最近对Na3V2(PO4)3 (NVP) 作为SIBs的阴极材料的修改策略.
- 总结密度函数理论 (DFT) 在指导NVP修改中的应用.
- 介绍SIB中NVP优化的挑战和前景.
主要方法:
- 审查NVP修改策略:导电物质涂层,离子兴奋剂 (单位,双位,多位) 和形态调制 (0D到3D).
- 五种方法的总结 DFT计算可以指导NVP修改研究.
- 介绍将DFT与实验方法相结合的新兴研究.
主要成果:
- 对于SIB阴极来说,NVP表现出有希望的性能,包括高的理论特异容量,合适的操作电压,结构稳定性和离子导电性.
- 各种修改策略通过解决导电性和离子扩散的局限性来提高NVP性能.
- DFT计算提供了对材料特性有价值的见解,并指导修改后的NVP结构的合理设计.
结论:
- 对于SIB来说,NVP是一个非常有前途的阴极材料,通过战略修改可以显著提高性能.
- 整合DFT计算加速了基于NVP的先进阴极材料的发现和优化.
- 解决剩余的挑战和利用协同方法对于在下一代SIB中实际应用NVP至关重要.
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