Speaker
Description
Lithium-rich layered oxide Li2MnO3 is a promising cathode material for high-performance lithium-ion batteries, with a theoretical capacity of 460 mAh g-1. However, Li2MnO3 suffers from structural instability, oxygen evolution, and degradation during repeated cycling, leading to capacity loss. Core–shell nanostructures have emerged as an effective strategy to preserve structural integrity, while sodium doping in the lithium-rich core can further enhance structural stability. In this study, molecular dynamics simulations using the DL_POLY code were employed to investigate the effect of sodium doping on Li2MnO3@Li0.69MnO2 core–shell systems. The structures were analysed under different temperatures to evaluate their structural response and stability. Radial distribution functions (RDFs) were used to characterise local atomic ordering and structural changes. The results show that at low temperatures, both doped and undoped systems maintain structural order with minimal differences. However, at elevated temperatures, the undoped system exhibits increased disorder and reduced structural stability, while the sodium-doped system retains higher structural ordering, particularly in the shell region. These results suggest that sodium doping enhances the structural stability and integrity of Li2MnO3-based core–shell cathodes.
| Apply for student award at which level: | Honours |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |