一个具有La3CuSiS7结构类型的多价离子导体的新型类别:逐步ICSD选的结果
Artem A Kabanov1,2, Yelizaveta A Morkhova1,3, Vladislav T Osipov1
1Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Molodogvardeyskaya St. 244, 443100 Samara, Russia. artkabanov@mail.ru.
Physical chemistry chemical physics : PCCP
|January 4, 2024
概括
研究人员选了1500多种硫化物,化物和化物化合物,以发现新的阴离子导体. 他们发现了具有高导电性的新型离子导体,这对于先进的电池技术至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料 发现 发现
背景情况:
- 高通量选对于识别具有特定性质的新材料至关重要.
- 离子导体材料对于下一代储能设备至关重要.
研究的目的:
- 为了发现新的无机硫化物,化物和化物化合物,表现出有希望的离子导电性.
- 识别适用于电池和其他电化学设备的材料.
主要方法:
- 一个大型无机晶体结构数据库的高通量选 (约. 1500个化合物).
- 使用Voronoi分区进行几何拓分析来预测离子迁移路径.
- 债券价值点能量 (BVSE) 分析以确定迁移能量 (Em).
- 密度函数理论 (DFT) 和初始分子动力学 (AIMD) 模拟用于验证.
主要成果:
- 通过几何拓选,确定了以前未知的104个潜在的阴离子导体.
- 在BVSE分析后,16种化合物显示出有前途的导电性.
- 通过DFT选择了11种Em<1.0 eV的化合物.
- 发现了一种基于La3CuSiS7结构的新型离子导体.
- 对于新型导体来说,AIMD揭示了~10^-7 cm^2 s^-1的扩散系数和~10^-2 S cm^-1的离子导电性在300 K.
结论:
- 该研究成功地确定了具有优异离子导电性的新型三元和四元硫化物,化物和化物材料.
- 开发的结合几何,BVSE和DFT方法的计算方法对于发现新的离子导体是有效的.
- 已确定的La3CuSiS7型化合物代表了电化学应用的有前途的新材料类.
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