Superexchange interaction regulates Ni/Mn spin states triggering Ni-t2g/O-2p reductive coupling enabling stable lithium-rich cathode

Chaoliang Zheng, Yaqing Wang, Huican Mao (), Juan Zhang (), Xiaoxu Yang, Jie Li, Di Zhang, Xindong Wang, Feiyu Kang () and Jianling Li ()
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Chaoliang Zheng: University of Science and Technology Beijing
Yaqing Wang: University of Science and Technology Beijing
Huican Mao: University of Science and Technology Beijing
Juan Zhang: University of Science and Technology Beijing
Xiaoxu Yang: University of Science and Technology Beijing
Jie Li: University of Science and Technology Beijing
Di Zhang: University of Science and Technology Beijing
Xindong Wang: University of Science and Technology Beijing
Feiyu Kang: Tsinghua University
Jianling Li: University of Science and Technology Beijing

Nature Communications, 2025, vol. 16, issue 1, 1-13

Abstract: Abstract Lithium-rich layer oxides are expected to be high-capacity cathodes for next-generation lithium-ion batteries, but their performance is hindered by irreversible anionic redox, leading to voltage decay, lag, and slow kinetics. In order to solve these problems, we regulate the Ni/Mn spin state in Li1.2Mn0.6Ni0.2O2 by Be doping, which generates the superexchange interaction and activates Ni-t2g orbitals. The activation of Ni-t2g orbitals triggers the reductive coupling mechanism between Ni/O, which improves the reversibility and kinetics of anionic redox. The strong π-type Ni-t2g/O-2p interaction forms a stable Ni-(O–O) configuration, suppressing excessive anion oxidation. In this work, the Be modified cathodes have good cycle stability, 0.04 mAh/g and 0.5 mV decay per cycle over 400 cycles at 1 C (60 min, 250 mA g−1), with a rate performance of 187 mAh/g at 10 C (6 min, 2500 mA g−1), providing a strategy for stabilising oxygen redox chemistry and designing high performance lithium-rich cathodes.

Date: 2025
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DOI: 10.1038/s41467-025-59159-6

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