Towards understanding the anionic redox activity in layered Na-ion battery cathode materials

Wednesday 2 Apr 2025, 15:00 → 16:00 Europe/Zurich

OVGA/200

Na-ion batteries are emerging as a promising alternative to lithium-ion batteries, driven by the abundance and low cost of sodium. The development of high-performance cathode materials is essential to enhance the overall efficiency of Na-ion batteries. Layered P2-type sodium manganese oxide (P2-NMO) has attracted significant attention due to its favorable structure, which offers high sodium-ion conductivity and excellent structural stability during cycling. This presentation will focus on an ab initio study of P2-Na_0.7MnO₂, exploring its crystal and electronic structure. By utilizing Hubbard parameters computed from first-principles and van der Waals functionals, the study investigates various Na ordering configurations. Notably, the effects of Jahn-Teller distortion at a Na content of 0.7 will be examined and discussed.