Which of the nickel-rich NCM and NCA is structurally superior as a cathode material for lithium-ion batteries?,Journal of Materials Chemistry A

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Which of the nickel-rich NCM and NCA is structurally superior as a cathode material for lithium-ion batteries?
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2021-5-10 , DOI: 10.1039/d1ta01128f
Bo Wang _{1,

2,

3,

4,

5} , Fei-long Zhang _{1,

2,

3,

4,

5} , Xin-an Zhou _{1,

2,

3,

4} , Peng Wang _{1,

2,

3,

4,

5} , Jie Wang _{1,

2,

3,

4} , Hao Ding _{1,

2,

3,

4} , Hong Dong _{1,

2,

3,

4} , Wen-biao Liang _{1,

2,

3,

4} , Ning-shuang Zhang _{1,

2,

3,

4,

5} , Shi-you Li _{1,

2,

3,

4,

5}

Affiliation

As two typical layered nickel-rich ternary cathode materials, NCA and NCM are expected to be commercialized in lithium-ion power batteries. However, there is still a lack of systematic research on the pros and cons of these two nickel-rich materials in industry. Herein, LiNi_0.85Co_0.1Al_0.05O₂ and LiNi_0.8Co_0.1Mn_0.1O₂ were synthesized by the co-precipitation method. It is found that LiNi_0.85Co_0.1Al_0.05O₂ delivers a better cycling stability than LiNi_0.8Co_0.1Mn_0.1O₂, even with a higher nickel content. Characterization of the internal structure and the chemical composition of materials after cycles indicated serious Mn dissolution in LiNi_0.8Co_0.1Mn_0.1O₂ during the long cycles. The Mn dissolution will lead to more serious Li/Ni mixing and Ni dissolution, which would finally cause the worse structural stability of LiNi_0.8Co_0.1Mn_0.1O₂. Besides, first principles calculations were used to calculate the difficulty of generating oxygen vacancies in LiNi_0.85Co_0.1Al_0.05O₂ and LiNi_0.8Co_0.1Mn_0.1O₂ during cycling, and the result showed that the formation energy of vacancy defects of O adjacent to the dopant atoms in the Al doped structure is higher than that of the Mn doped structure. The existence of oxygen vacancies provides a channel for the migration and dissolution of transition metal atoms. Finally, it is calculated and proved that the Al–O bonding stability under the TM–O octahedral coordination system is much greater than the Mn–O bonding stability.

中文翻译：

作为锂离子电池正极材料，富镍NCM和NCA哪个在结构上更优越？

NCA和NCM作为两种典型的层状富镍三元正极材料，有望在锂离子动力电池中实现商业化。然而，工业上对这两种富镍材料的优劣还缺乏系统的研究。在此，通过共沉淀法合成了LiNi _0.85 Co _0.1 Al _0.05 O ₂和LiNi _0.8 Co _0.1 Mn _0.1 O ₂。发现 LiNi _0.85 Co _0.1 Al _0.05 O ₂提供比 LiNi _0.8 Co _0.1 Mn _0.1更好的循环稳定性O ₂，即使镍含量较高。循环后材料的内部结构和化学成分表征表明，在长循环过程中，Mn严重溶解在 LiNi _0.8 Co _0.1 Mn _0.1 O ₂中。Mn溶解会导致更严重的Li/Ni混合和Ni溶解，最终导致LiNi _0.8 Co _0.1 Mn _0.1 O ₂结构稳定性变差。此外，利用第一性原理计算了LiNi _0.85 Co _0.1 Al _0.05 O ₂产生氧空位的难度和LiNi _0.8 Co _0.1 Mn _0.1 O ₂循环过程中，结果表明Al掺杂结构中与掺杂原子相邻的O空位缺陷的形成能高于Mn掺杂结构。氧空位的存在为过渡金属原子的迁移和溶解提供了通道。最后，计算并证明了TM-O八面体配位体系下的Al-O键合稳定性远大于Mn-O键合稳定性。

更新日期：2021-06-01

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