阴极
过渡金属
价(化学)
离子
化学物理
氧化物
离子键合
金属
化学
无机化学
密度泛函理论
材料科学
计算化学
物理化学
冶金
催化作用
生物化学
有机化学
作者
Dmitry A. Aksyonov,Stanislav S. Fedotov,Keith J. Stevenson,Andriy Zhugayevych
标识
DOI:10.1016/j.commatsci.2018.07.057
摘要
High ionic conductivity is a prerequisite requirement for materials used in monovalent metal-ion rechargeable batteries. The extensive search of new electrode materials for Na-ion and K-ion monovalent metal-ion batteries requires a deep understanding of structural and chemical details of cation migration through the crystal lattice. In the paper, we consider three classes of transition metal oxide and phosphate cathode materials: AMn2O4 spinels, AMPO4 olivines and AVPO4F tavorites (A = Li, Na, K, □; M = Fe, Mn), used for pragmatic applications for secondary (rechargeable) batteries. Herein we examine Na+ and K+ migration characteristics in comparison with that of Li+ by means of DFT+U, local energy calculations, empirical potentials, and bond valence energy landscape (BVEL). It is found that despite larger radii of Na+ and K+, the migration barriers are comparable with that of Li+. In several cases, we reveal that the migration barrier of K+ can be even lower than that of Li+. This behavior is explained through the interplay of site and lattice energies during cation migration. For automation of screening of migration properties via DFT calculations, a new Python-based framework (SIMAN) is developed and benchmarked across three cathode materials structures.
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