Gast ::
| Hauptseite > Online First > Design of Novel High-Performance Cathode Materials for Na-ion Batteries |
| Hauptseite > Online First > Design of Novel High-Performance Cathode Materials for Na-ion Batteries |
| Conference Presentation (Invited) | FZJ-2025-04677 |
2025
Abstract: Sodium-ion batteries (SIBs) are the most promising replacement for lithium-ion batteries (LiBs) owing to the low price and availability of sodium. Cathode materials for SIBs have similarity to those for LIBs, including the most popular type, namely layered metal oxides (NaxMO2). However, capacity and stability of currently known NaxMO2 materials need to be improved to meet the requirement for practical applications. In this work, multiscale modeling approaches combining electrostatic analysis, density functional theory (DFT) calculation, GW approximation [1], thermodynamics consideration, and finite element simulation, have been applied to design novel NaxMO2 materials. It is shown that calculated magnetic moment using DFT with hybrid exchange-correlation functionals can predict redox mechanism (i.e. capacity) of cathode materials [2,3]. Moreover, it is shown that how multiscale-modeling approaches can be used to predict stability of cathode materials. Finally, a combined theoretical/experimental work on design of NaxMO2 compositions with high capacity and stability is presented. [1] K Köster and P Kaghazchi, Physical Review B 109 (15), 155134 (2024)[2] N. Voronina, JH Yu, HJ Kim, N. Yaqoob, O. Guillon, H. Kim, MG Jung, HG Jung, K. Yazawa, Hi. Yashiro, P. Kaghazchi, and S-T Myung, Advanced Functional Materials 33 (5), 2210423 (2023)[3] O. Zhanadilov, S. Baiju, N. Voronina, J-H Yu, A Kim, H-G Jung, K. Ihm, O. Guillon, P. Kaghazchi, S-T Myung, Nano-Micro Letters 16 (1), 1 (2024)
|
The record appears in these collections: |