Through the calculation of P3-type Na_2/3+xLi_1/6Mn_5/6O₂ based on density function theory (DFT), the arrangement of Li/Mn is reasonably determined. In addition, Li-ion is observed to migrate from the TM(transition metal) layer to the AM(alkali metal) layer during the discharge process, and the O-O bond length becomes significantly shorter (~2.41 Å) which suggests peroxo-like O-O dimers are formed. After the calculation of the O₂ evolution potential (>2.11 eV), it is found that O^2– would not become O₂ to escape after the transformation from O^2– to peroxide pair, which suggests that the redox of O is reversible.

中文翻译：

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用密度泛函理论探索P3型Na _{2/3 + x} Li _1/6 Mn _5/6 O ₂正极材料中氧阴离子电荷补偿机理

通过基于密度泛函理论（DFT）的P3型Na _{2/3 + x} Li _1/6 Mn _5/6 O ₂的计算，合理确定了Li / Mn的排列。此外，在放电过程中观察到锂离子从TM（过渡金属）层迁移到AM（碱金属）层，OO键长度显着缩短（〜2.41Å），这表明类似过氧的OO形成二聚体。在计算出O _2的析出电位（> 2.11 eV）后，发现O ^2–在从O ^2–转变为过氧化物对后不会变成O ₂逃逸，这表明O的氧化还原是可逆的。