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Deciphering Metastable Structure Evolution in Voltage Hysteresis of Lithium-Rich Cathodes
Haoyu Xue1,2, Wenguang Zhao1, Minzhi Zhan1
1School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China.
ACS Nano
|February 18, 2026
Summary
Voltage hysteresis in lithium-rich oxides (LROs) is caused by metastable structural changes. Understanding these changes, like negative thermal expansion and octahedral distortion release, is key to improving Li-ion battery performance.
Area of Science:
- Materials Science
- Electrochemistry
- Solid-State Chemistry
Background:
- Voltage hysteresis is a major challenge in lithium-rich oxides (LROs), limiting energy efficiency in high-energy-density Li-ion batteries.
- The precise structural origins of this voltage hysteresis remain unclear.
Purpose of the Study:
- To elucidate the structural mechanisms behind voltage hysteresis recovery in LROs.
- To link exothermic structural evolution with voltage recovery phenomena.
Main Methods:
- Investigated thermally driven structural evolution in LROs.
- Analyzed negative thermal expansion and transition-metal octahedral (TMO6) distortion release.
- Correlated structural changes with voltage recovery using calorimetric and structural analysis.
Main Results:
- Identified a metastable structure evolution responsible for voltage hysteresis.
- Observed negative thermal expansion below 200 °C due to octahedral distortion relief, recovering 0.26 V.
- Revealed reconstruction of Li@Mn6 units via Li-vacancy-assisted TM migration at 300 °C, recovering an additional 0.16 V and the oxygen plateau.
Conclusions:
- Two key structural variations (negative thermal expansion and superstructure reconstruction) form a metastable phase in LROs.
- This metastable phase acts as a stable foundation for subsequent cycling after the initial cycle.
- Provides a detailed structure-voltage correlation in anionic-redox systems for advanced battery development.
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