About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Advanced Materials for Energy Conversion and Storage 2023
|
Presentation Title |
D-1: Computational Study for Structural Evolution and Ion Migration in Li-Mn-rich Layered Electrode |
Author(s) |
Zhuoying Zhu, Xin He, Robert Kostecki, Anubhav Jain |
On-Site Speaker (Planned) |
Zhuoying Zhu |
Abstract Scope |
Li-Mn-rich (LMR) cathode is a promising candidate as a successor of standard NMC cathodes for lithium-ion batteries. It utilizes both cationic and anionic redox which yields a substantial increase in the battery energy density as a potential new class of high-energy electrodes. In this talk, we will focus on the DFT calculations of LMR NMC cathode based on the following aspects: (1) the general trend of TM ordering patterns in the TM layer for LMR cathode, (2) oxygen vacancy local environments and (3) Li migration barriers change with and without the oxygen vacancies.
A comparative study of the redox activities at very different current rates for both TM cations and oxygen anion was conducted by directly accessing their oxidation states. With the help of first-principles computation and advanced characterization techniques, we present our understanding of the charge compensation mechanism, structural evolution, and ion migration in this LMR cathode material. |
Proceedings Inclusion? |
Planned: |
Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, |