The Magnesium Insertion Effects into P2-Type Na2/3Ni1/3Mn2/3O2,Small

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The Magnesium Insertion Effects into P2-Type Na2/3Ni1/3Mn2/3O2
Small ( IF 13.0 ) Pub Date : 2023-10-15 , DOI: 10.1002/smll.202305690
Carlos Pérez-Vicente ₁ , Rafaela Ariza ₁ , Wenhua Zuo ₂ , Yong Yang ₂ , Gregorio F Ortiz _{2,

3}

Affiliation

A Mg-cell with P2-Na_2/3Ni_1/3Mn_2/3O₂ layered oxide cathode provides novel reaction mechanism not observed in Na-cells. The sodium/vacancy ordering and Jahn–Teller effects are suppressed with the insertion of magnesium ion. The Mg-cell exhibits different features when operating between 4.5 and 0.15 V and 3.9 and 0.15 V versus Mg²⁺/Mg. To analyze the structural and chemical changes during Mg insertion, the cathode is first charged to obtain the Na_1/3Ni_1/3Mn_2/3O₂ compound, which is formally accompanied by an oxidation from Ni²⁺ to Ni³⁺. As structure models Mg_1/6Na_1/3Ni_1/3Mn_2/3O₂ and Mg_1/12Na_1/2Ni_1/3Mn_2/3O₂ are utilized with a large

2 \sqrt{3} a $2\sqrt 3 a$

2 \sqrt{3} a $2\sqrt 3 a$

supercell. On discharge, the Mg-cell exhibits a multistep profile which reaches ≈100 mA h g⁻¹ with the valence change from Ni³⁺ to Ni²⁺. Such profile is quite different from its sodium counterpart (230 mA h g⁻¹) which exhibits the sodium/vacancy ordering and deleterious presence of Mn³⁺. Depending on how the two interlayer spacings are filled by Na and Mg the “staged,” “intermediated,” and “average” models are analyzed for Mg_yNa₈Ni₈Mn₁₆O₄₈ supercell. This fact suggests differences in the cell performance when Mg is used as counter electrode providing some tips to improve the structure engineering on cathode materials.

中文翻译：

P2型Na2/3Ni1/3Mn2/3O2中镁的插入效应

具有P2-Na _2/3 Ni _1/3 Mn _2/3 O ₂层状氧化物阴极的Mg电池提供了Na电池中未观察到的新颖反应机制。镁离子的插入抑制了钠/空位有序性和 Jahn-Teller 效应。与 Mg ²⁺ /Mg 相比，Mg 电池在 4.5 和 0.15 V 以及 3.9 和 0.15 V 之间运行时表现出不同的特征。为了分析Mg嵌入过程中的结构和化学变化，首先对阴极充电以获得Na _1/3 Ni _1/3 Mn _2/3 O ₂化合物，其形式上伴随着从Ni ²⁺到Ni ³⁺的氧化。作为结构模型，Mg _1/6 Na _1/3 Ni _1/3 Mn _2/3 O ₂和 Mg _1/12 Na _1/2 Ni _1/3 Mn _2/3 O ₂被广泛使用。

2\sqrt 3 a

2\sqrt 3 a

超级细胞。放电时，镁电池表现出多步分布，随着价态从 Ni ³⁺变为 Ni ²⁺ ，达到 ≈100 mA h g ^-1 。这种分布与其钠对应物（230 mA hg ^-1 ）完全不同，钠对应物表现出钠/空位有序性和Mn ³⁺的有害存在。根据 Na 和 Mg 填充两个层间间距的方式，分析 Mg _y Na ₈ Ni ₈ Mn ₁₆ O ₄₈超级电池的“分级”、“中间”和“平均”模型。这一事实表明，当镁用作对电极时，电池性能存在差异，为改进阴极材料的结构工程提供了一些技巧。

更新日期：2023-10-15

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