氧化还原
阴极
材料科学
电子转移
电化学
锰
无机化学
离子
氧化物
动力学
氧气
晶体结构
半反应
光化学
化学物理
密度泛函理论
电极
兴奋剂
电子
反应机理
化学
作者
Haitao Ren,Bing Wang,Jiedong Li,Xiaogang Wang,Xiaogang Wang,Zhiwei Hu,Jun Ma,Chih‐Wen Pao,Wei‐Hsiang Huang,Chang‐Yang Kuo,Chien‐Te Chen,Jingwen Zhao,Guoli Lu,Xianfen Wang,Xianfen Wang,Guanglei Cui
摘要
ABSTRACT Unlocking anionic redox reactions represents a promising route to boost the energy density of cathode materials for sodium‐ion batteries (SIBs). However, excessive oxygen participation often induces irreversible lattice oxygen loss and structural reconstruction, leading to degraded electrochemical performance and sluggish reaction kinetics. Herein, we present a Mn‐mediated reductive coupling mechanism (Mn‐RCM) activated by Ca doping in the P2‐Na 0.64 Ca 0.03 Ni 0.33 Mn 0.67 O 2 cathode. The mechanism involves an uncommon electron transfer from oxygen to manganese ions, which enhances the reversibility and kinetics of anionic redox. Synchrotron‐based X‐ray absorption spectroscopy captures this electron transfer behavior, while theoretical calculations suggest that Ca incorporation lowers the crystal field splitting of Mn 3d orbitals and facilitates charge transfer from O 2p to Mn e g orbitals at high voltage. Additionally, Ca 2+ ions in the Na layers act as rigid pillars, inhibiting P–O phase transitions to ensure a single P2 solid‐solution reaction and minimize lattice strain. Consequently, the P2‐Na 0.64 Ca 0.03 Ni 0.33 Mn 0.67 O 2 cathode demonstrates improved structural stability and long‐cycling performance, with 80% capacity retention after 800 cycles within a high cutoff voltage of 4.3 V at 1.0 C. This work provides new insights into enhancing the reversibility and kinetics of anionic redox chemistry, facilitating the development of stable high‐voltage cathodes for SIBs.
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