一个新的Na4MnCr(PO4) 2F3高能量密度的阴极,用于离子电池
Jiahui Liu1, Tongyu Liu1, Yoshiyuki Kawazoe2,3,4
1School of Materials Science and Engineering, CAPT, Peking University, Beijing 100871, China.
The journal of physical chemistry letters
|August 23, 2023
概括
一种新的阴极材料,Na4MnCr(PO4) 2F3 (NMCPF),通过启用三电子还氧反应,为离子电池 (SIB) 提供更高的能量密度,超过了目前的材料,如Na3V2(PO4) 2F3 (NVPF).
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:
- 离子电池 (SIB) 是一个有前途的储能解决方案.
- Na3V2(PO4) 2F3 (NVPF) 是一个稳定的SIB阴极,但受到两电子还氧反应的限制.
- 提高SIB能量密度需要具有更高容量的阴极材料.
研究的目的:
- 提出和研究一种新的纳西康类型的阴极材料,Na4MnCr(PO4) 2F3 (NMCPF).
- 评估NMCPF在SIB中的高能量密度潜力.
- 为了将NMCPF的性能与NVPF等现有阴极材料进行比较.
主要方法:
- 使用第一原则计算系统地研究NMCPF的特性.
- 该研究分析了材料的离子插入/提取能力.
- 计算了电化学性能指标,例如特定容量,工作电压和能量密度.
主要成果:
- 在NMCPF中,每个配方单位可以反向插入/提取3个离子.
- 它具有 180.34 mAh/g 的高特异容量和 709.33 Wh/kg 的能量密度.
- NMCPF显示了三电子氧化还原反应,涉及高电位 (3.05 V,4.11 V,4.64 V) 的Mn和Cr离子,体积变化很小 (8.2%).
结论:
- 作为SIBs的高容量阴极材料,NMCPF显示出显著的潜力.
- 它的特性,包括高能量密度和结构稳定性,使其成为NVPF的有希望的替代品.
- 对NMCPF的进一步研究可以促进下一代SIB的发展.
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