Ab-initio Calculation of New Poly-oxyanion Cathode Materials of Li-ion Battery

摘要

Poly-oxyanion cathode materials are recent found materials that higher capacity, higher stability and longer cyclic life than existing materials. LiFePO4 is one of attractive cathode materials as mentioned before. But this material has limitations for using commercial batteries, low voltage and low ionic diffusivity. The anion P and O strong bonding is effected properties of LiFePO4. In this study, we suggest that substituted from P to other anion As and Sb, and confirm the different properties and the properties are suitable for using Li-ion battery.