Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 154, Issue -, Pages 449-458Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.07.057
Keywords
Li-ion; Na-ion; K-ion; Transition metal-ion cathode materials; Migration barriers; DFT calculations
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Funding
- Russian Foundation for Basic Research [18-33-00821]
- Skoltech-MIT Next Generation Program
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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: AMn(2)O(4) spinels, AMPO(4) olivines and AVPO(4)F tavorites (A = Li, Na, K, square; 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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