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Updated: Jul 15, 2026
09:41
Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
Published on: May 29, 2018
High-entropy Na layered oxide facilitating reversible oxygen capacity
Jongbeom Kim1, Taesoo Kim1, Juncheol Hwang1
1Department of Mechanical Engineering (Integrated Engineering Program), Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin, Gyeonggi-do 17104, Republic of Korea. duhokim@khu.ac.kr.
Physical Chemistry Chemical Physics : PCCP
|July 14, 2026
Summary
We developed a computational framework to design novel sodium-ion battery cathodes. This approach identified a high-entropy material enabling stable oxygen redox for better energy storage.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Nonhysteretic and reversible (nHR) oxygen redox is crucial for advancing sodium-ion battery (SIB) energy density and practicality.
- Developing advanced cathode materials is key to overcoming current limitations in SIB technology.
Purpose of the Study:
- To design high-entropy layered sodium-based cathodes with enhanced redox reversibility using a computational approach.
- To identify stable and high-performance cathode materials for next-generation sodium-ion batteries.
Main Methods:
- Integrated machine learning interatomic potentials (MLIPs) with density functional theory (DFT) for high-throughput screening.
- Computational screening of 30,240 configurations based on the Na[Li1/6Mn2/6A1/6B1/6C1/6]O2 (A, B, C: 3d transition metals) framework.
- Analysis of thermodynamic phase stability, ion migration pathways, and electronic structure.
Main Results:
- Identified Na[Li1/6Mn2/6Ti1/6V1/6Zn1/6]O2 (HE-NLMO) as the most thermodynamically stable composition.
- Demonstrated spontaneous and continuous Li-ion migration in HE-NLMO during desodiation, facilitating nHR oxygen redox.
- Revealed that selective oxidation behaviors in HE-NLMO promote sustainable oxygen redox through structural and electronic flexibility.
Conclusions:
- Entropy engineering and ML-DFT hybrid methods are effective for discovering high-performance sodium-based cathodes.
- HE-NLMO exhibits promising properties for achieving nonhysteretic and reversible oxygen redox in SIBs.
- The computational framework accelerates the design and discovery of advanced materials for energy storage applications.
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