A first-principles study on the properties of Sn-doped LiCoO2 for Li-ion batteries,Dalton Transactions

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A first-principles study on the properties of Sn-doped LiCoO2 for Li-ion batteries
Dalton Transactions ( IF 3.5 ) Pub Date : 2021-3-2 , DOI: 10.1039/d1dt00301a
Ruhan Yang _{1,

2,

3,

4,

5} , Mengke Guan _{1,

2,

3,

4,

5} , Ruirui Zhao _{1,

2,

3,

4,

5} , Qiong Luo _{1,

2,

3,

4,

5}

Affiliation

The key for the application of LiCoO₂ as a lithium-ion battery electrode at high voltage is to suppress the irreversible phase transformation from the layered to the spinel/rocksalt structure during cycling. The experimental study (R. Zhao, J. Zhang, G.-H. Lee, K. Zhang, V. W.-H. Lau, J.-J. Lee, I. Moudrakovski, Y.-L. Yang, F. Zou, M. Park, I. M. Hung and Y.-M. Kang, J. Mater. Chem. A, 2020, 8, 12424) demonstrated that Sn doping into LiCoO₂ effectively inhibits the undesired phase transition and ascribed the structural stability to the ability of the Sn dopant to pin the lattice thermal vibration. However, the detailed information on Sn-doped LiCoO₂, such as atomic structures, still remains uncovered. Here, we carried out a comprehensive theoretical study on un-doped and Sn-doped LiCoO₂ with the aid of first-principles calculations. Our study shows that the un-doped and Sn-doped systems investigated in the experiment should contain Co–O vacancies and Sn prefers to be doped at the site that is near to the Co–O vacancies. The study also demonstrates that Sn-doping can significantly decrease the variation in volume and inhibit Co migration during delithiation. Additionally, Sn-doping can reduce the average activation barrier of Li diffusion. The theoretical study gives an insight into the microscopic mechanism of Sn-doping to enhance the performance of LiCoO₂ as a cathode material and is a necessary complement to the experimental study.

中文翻译：

锂离子电池用Sn掺杂LiCoO2性能的第一性原理研究

将LiCoO ₂用作高压锂离子电池电极的关键是抑制循环过程中从层状结构向尖晶石/岩盐结构的不可逆相变。实验研究（R. Zhao，J.Zhang，G.-H.Lee，K.Zhang，VW-H.Lau，J.-J.Lee，I.Moudrakovski，Y.-L.Yang，F.Zou ，M。公园，IM Hung和Y.-M.康，J.母校。化学式甲，2020，8，12424）表明，锡掺杂成的LiCoO ₂可有效地抑制不期望的相变和归因结构稳定性的能力掺杂Sn掺杂剂以固定晶格热振动。但是，有关Sn掺杂的LiCoO ₂的详细信息，例如原子结构，仍然没有被发现。在这里，我们借助第一性原理计算对未掺杂和锡掺杂的LiCoO ₂进行了全面的理论研究。我们的研究表明，在实验中研究的未掺杂和锡掺杂的系统应包含Co-O空位，并且Sn倾向于在靠近Co-O空位的位置掺杂。研究还表明，Sn掺杂可以显着减小体积变化并抑制去锂过程中的Co迁移。此外，Sn掺杂可以降低Li扩散的平均激活势垒。理论研究为Sn掺杂提高LiCoO ₂性能的微观机理提供了见解。作为阴极材料，是对实验研究的必要补充。

更新日期：2021-03-17

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