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DOE OSTI · 2998869

Fluorinated Rocksalt‐Polyanion Cathode for Lithium‐Ion Batteries

Huang, Yimeng [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]·Niu, Yaoshen [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]·Zhang, Zhen [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]·Lin, Zihan [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]·Chen, Weiyin [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]·Liu, Vivienne Yiwei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]·Waluyo, Iradwikanari [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)]·Hunt, Adrian [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)]·Xiao, Xianghui [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)]·Dong, Yanhao [Tsinghua Univ., Beijing (China)] (ORCID:0000000312241015)·Li, Ju [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]
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Abstract

Integrated rocksalt‐polyanion cathodes (DRXPS) are promising candidates for next‐generation lithium‐ion battery cathode materials that combine high energy density, stable cycling performance, and reduced reliance on Co and Ni. In this work, we investigated Li 3 Mn 1.6 P 0.4 O 5.4 F 0.6 , a new DRXPS cathode with fluoride incorporation. A pure spinel phase was formed and a discharge capacity retention of 84% was achieved after 200 cycles between 1.5 and 4.8 V versus Li/Li + . In comparison, the similarly synthesized Li 3 Mn 1.6 Nb 0.4 O 5.4 F 0.6 , in which all P 5+ was substituted by Nb 5+ while maintaining the same stoichiometry for all other elements, crystallized in a disordered rocksalt structure, and exhibited inferior capacity retention and rate capability than the P 5+ counterpart. Our findings expand the compositional space of DRXPS to include F − , justify the viability of integrating polyanion groups in rocksalt‐type cathodes, and highlight the superiority of P 5+ as a cation charge compensator compared to the commonly used Nb 5+ . This work thereby advances the design of robust, high‐performance cathode materials for sustainable batteries.

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36 MATERIALS SCIENCE

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Huang, Yimeng [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)], Niu, Yaoshen [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)], Zhang, Zhen [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)], Lin, Zihan [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)], Chen, Weiyin [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)], Liu, Vivienne Yiwei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)], Waluyo, Iradwikanari [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)], Hunt, Adrian [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)], Xiao, Xianghui [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)], Dong, Yanhao [Tsinghua Univ., Beijing (China)] (ORCID:0000000312241015), Li, Ju [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)]. 2025-10-08. Fluorinated Rocksalt‐Polyanion Cathode for Lithium‐Ion Batteries. https://doi.org/10.1002/idm2.70015

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The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

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