论文标题
扩展多价阴茎的材料搜索空间
Expanding the Materials Search Space for Multivalent Cathodes
论文作者
论文摘要
多价电池是一种能够超过锂离子电池的能源存储技术，但是它们的性能受到低压和可用阴极的固态离子离子流动性差的限制。已经开发了一种计算筛选方法，用于识别不包含感兴趣的工作离子的材料中高性能的多价插入阴极，这大大扩展了可以考虑用于材料发现的搜索空间。这种方法已应用于镁的概念证明和四种候选材料（Nasicon V $ _2 $（PO $ _4 $）$ _ 3 $，Birnessite Namn $ _4 $ _4 $ o $ _8 $，Tavorite mnpo $ _4 $ f，以及Spinel Mno $ _2 $ _2 $）。在检查这些材料中的离子迁移环境和相关的Mg $^{2+} $迁移能量时，局部能量最大值与途径位置相对应，其中mg $^{2+} $通过阴离子原子的平面传递。尽管以前的工作已经确定了局部协调对多价离子迁移率的影响，但这些结果表明，考虑到局部粘结环境的类型以及沿其移动离子沿其迁移途径的可用自由体积对于改善固态移动性可能很重要。
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A computational screening approach to identify high-performance multivalent intercalation cathodes among materials that do not contain the working ion of interest has been developed which greatly expands the search space that can be considered for materials discovery. This approach has been applied to magnesium cathodes as a proof of concept and four resulting candidate materials (NASICON V$_2$(PO$_4$)$_3$, birnessite NaMn$_4$O$_8$, tavorite MnPO$_4$F, and spinel MnO$_2$) are discussed in further detail. In examining the ion migration environment and associated Mg$^{2+}$ migration energy in these materials, local energy maxima are found to correspond with pathway positions where Mg$^{2+}$ passes through a plane of anion atoms. While previous works have established the influence of local coordination on multivalent ion mobility, these results suggest that considering both the type of local bonding environment as well as available free volume for the mobile ion along its migration pathway can be significant for improving solid-state mobility.
