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<p>Oxide cathodes enable high-energy lithium-ion and sodium-ion batteries, with their performances fundamentally governed by three interrelated chemical factors: electronic configuration, chemical bonding and chemical reactivity. Here we illustrate how these factors dictate the redox energy, structural stability, ionic and electronic transport, and interfacial behaviour in both layered oxide and polyanion oxide cathodes. We discuss how crystal field effects and octahedral-site stabilization energies influence cation migration, and how inductive effects tune bond covalency and operating voltages. We also explain how chemical bonding governs thermal stability, gas evolution and first-cycle capacity loss, and how alignment of the transition metal redox band with the oxygen 2<i>p</i> band determines electrolyte reactivity. A comparison between lithium and sodium layered oxides further reveals how differences in Li–O and Na–O bond ionicity affect chemical reactivity. Finally, we outline strategies, including compositional tuning, surface doping and electrolyte optimization, for the development of new materials with improved performance, and emphasize how high-throughput, data-driven approaches can offer guidance for the design of next-generation oxide cathodes.</p>

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Chemical factors controlling the behaviour of oxide cathodes in batteries

  • 期刊论文

  • 发表日期：

    2026年2月18日

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  • Arumugam Manthiram,
  • Zehao Cui

摘要

Oxide cathodes enable high-energy lithium-ion and sodium-ion batteries, with their performances fundamentally governed by three interrelated chemical factors: electronic configuration, chemical bonding and chemical reactivity. Here we illustrate how these factors dictate the redox energy, structural stability, ionic and electronic transport, and interfacial behaviour in both layered oxide and polyanion oxide cathodes. We discuss how crystal field effects and octahedral-site stabilization energies influence cation migration, and how inductive effects tune bond covalency and operating voltages. We also explain how chemical bonding governs thermal stability, gas evolution and first-cycle capacity loss, and how alignment of the transition metal redox band with the oxygen 2p band determines electrolyte reactivity. A comparison between lithium and sodium layered oxides further reveals how differences in Li–O and Na–O bond ionicity affect chemical reactivity. Finally, we outline strategies, including compositional tuning, surface doping and electrolyte optimization, for the development of new materials with improved performance, and emphasize how high-throughput, data-driven approaches can offer guidance for the design of next-generation oxide cathodes.