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<p>High-capacity Li-rich oxides are promising next-generation cathode materials for high-energy-density lithium-ion batteries. Significant efforts have been devoted to developing high-performance Li-rich cathodes, including both layered (LLRO) and disordered rock-salt (DRX) variants. However, their multiscale structural complexity, particularly associated with anionic redox reactions (ARR), has hindered a comprehensive understanding of the underlying mechanisms. Addressing these challenges requires advanced spectroscopic and structural characterization techniques that are sensitive to light elements and local atomic environments. In this Feature Article, we present our recent work employing two cutting-edge methods, resonant inelastic X-ray scattering (RIXS) and neutron pair distribution function (nPDF) analysis, to elucidate the structure-property relationships governing redox behavior and lithium diffusion in LLRO and DRX cathodes. We specifically examine ARR from a structural perspective, encompassing spectroscopic identification, local oxygen coordination, distorted oxygen pairs and spatial distribution of redox-active species. Furthermore, by combining nPDF with reverse Monte Carlo (RMC) modeling, we reveal the Li diffusion mechanisms in DRX materials across multiple scales, from local hopping channels and short-range ordering to long-range percolation pathways. These insights provide a foundation for the rational design of high-capacity and structurally stable oxide cathodes, and underscore the essential role of advanced characterization techniques in accelerating future battery research.</p>

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Revealing the hidden structural complexity of high-capacity oxide cathodes through advanced characterizations

  • 期刊论文

  • 发表日期：

    2026年1月29日

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  • Sichen Jiao,
  • Xiqian Yu,
  • Hong Li,
  • Liquan Chen

摘要

High-capacity Li-rich oxides are promising next-generation cathode materials for high-energy-density lithium-ion batteries. Significant efforts have been devoted to developing high-performance Li-rich cathodes, including both layered (LLRO) and disordered rock-salt (DRX) variants. However, their multiscale structural complexity, particularly associated with anionic redox reactions (ARR), has hindered a comprehensive understanding of the underlying mechanisms. Addressing these challenges requires advanced spectroscopic and structural characterization techniques that are sensitive to light elements and local atomic environments. In this Feature Article, we present our recent work employing two cutting-edge methods, resonant inelastic X-ray scattering (RIXS) and neutron pair distribution function (nPDF) analysis, to elucidate the structure-property relationships governing redox behavior and lithium diffusion in LLRO and DRX cathodes. We specifically examine ARR from a structural perspective, encompassing spectroscopic identification, local oxygen coordination, distorted oxygen pairs and spatial distribution of redox-active species. Furthermore, by combining nPDF with reverse Monte Carlo (RMC) modeling, we reveal the Li diffusion mechanisms in DRX materials across multiple scales, from local hopping channels and short-range ordering to long-range percolation pathways. These insights provide a foundation for the rational design of high-capacity and structurally stable oxide cathodes, and underscore the essential role of advanced characterization techniques in accelerating future battery research.