Rational Design of Coating Ions via Advantageous Surface Reconstruction in High-Nickel Layered Oxide Cathodes for Lithium-Ion Batteries,Advanced Energy Materials

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Rational Design of Coating Ions via Advantageous Surface Reconstruction in High-Nickel Layered Oxide Cathodes for Lithium-Ion Batteries
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2021-08-26 , DOI: 10.1002/aenm.202101112
Youngjin Kim ₁ , Hyoju Park ₁ , Kihyun Shin ₂ , Graeme Henkelman ₂ , Jamie H. Warner ₁ , Arumugam Manthiram ₁

Affiliation

The implementation of high-nickel layered oxide cathodes in lithium-ion batteries is hampered by the inherent issues of formation of NiO-like rock-salt phase as well as residual lithium (e.g., LiOH, LiHCO₃, and Li₂CO₃) on the surface. To overcome the challenges, here a rational strategy is presented of interdiffusion-based surface reconstruction via dry coating and the design principles for identifying the optimum coating ions on a LiNi_0.91Mn_0.03Co_0.06O₂ (NMC91) cathode. Notably, the combined approach of theoretical screening, which involves the consideration of superexchange interactions among different oxidation states and density functional theory calculations, along with experimental analyses, which involve the characterization of the decrease in Ni content and residual lithium on the surface of NMC91, demonstrate the effective reduction in rock-salt phase and residual lithium. Among the four ions investigated (Al, Co, Fe, and Ti), cobalt-coated NMC91 is the most effective at reducing the rock-salt phase and residual lithium by successfully reconstructing the surface of NMC91 and exhibits an excellent capacity retention of 85% in a full cell after 300 cycles at 30 °C.

中文翻译：

锂离子电池高镍层状氧化物阴极通过有利的表面重构合理设计涂层离子

高镍层状氧化物正极在锂离子电池中的实施受到在锂离子电池上形成类 NiO 岩盐相以及残留锂（例如，LiOH、LiHCO ₃和 Li ₂ CO ₃）的固有问题的阻碍。表面。为了克服这些挑战，本文提出了通过干法涂层进行基于互扩散的表面重建的合理策略，以及确定 LiNi _0.91 Mn _0.03 Co _0.06 O ₂上最佳涂层离子的设计原则(NMC91) 阴极。值得注意的是，理论筛选的组合方法，包括考虑不同氧化态之间的超交换相互作用和密度泛函理论计算，以及实验分析，包括表征 NMC91 表面 Ni 含量和残留锂的减少，证明了岩盐相和残留锂的有效减少。在研究的四种离子（Al、Co、Fe 和 Ti）中，钴包覆的 NMC91 通过成功重建 NMC91 的表面，在减少岩盐相和残留锂方面最有效，并且表现出 85% 的优异容量保持率在 30°C 下循环 300 次后，在一个完整的电池中。

更新日期：2021-10-14

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