Guided phase transition for mitigating voltage hysteresis of iron fluoride positive electrodes in lithium-ion batteries

Hyoi Jo, Minjeong Gong, Se Young Kim, Dong-Hwa Seo () and Sung-Kyun Jung ()
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Hyoi Jo: Seoul National University
Minjeong Gong: Korea Advanced Institute of Science and Technology (KAIST)
Se Young Kim: Korea Institute of Science and Technology (KIST)
Dong-Hwa Seo: Korea Advanced Institute of Science and Technology (KAIST)
Sung-Kyun Jung: Seoul National University

Nature Communications, 2025, vol. 16, issue 1, 1-14

Abstract: Abstract Despite the high capacity attained by conversion-reaction-based metal-fluoride positive materials in lithium-ion batteries through multiple electron storage, the large voltage hysteresis and low structural reversibility constrain their use. Herein, we propose guided phase transitions for designing conversion-type positive materials that undergo minimal structural changes upon lithium-ion storage. This approach reduces the compositional inhomogeneity, a culprit of the voltage hysteresis, while providing high structural reversibility. The thermodynamically stable rhombohedral FeF3 involves irreversible phase transitions accompanied by significant structural rearrangement during lithiation. In contrast, the metastable tetragonal FeF3, electrochemically derived from a LiF-FeF2 composite, undergoes facile and reversible phase transitions by maintaining structural integrity, enabled by conversion reactions between structurally analogous phases. Our study provides valuable insights into the importance of avoiding irreversible reaction pathways and deliberately guiding them to minimize structural changes in the crystal lattice, which is critical for designing positive materials with high structural reversibility.

Date: 2025
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DOI: 10.1038/s41467-025-63676-9

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