Understanding the Role of Various Dopant Metals (Sb, Sn, Ga, Ge, and V) in the Structural and Electrochemical Performances of LiNi0.5Co0.2Mn0.3O2,The Journal of Physical Chemistry C

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Understanding the Role of Various Dopant Metals (Sb, Sn, Ga, Ge, and V) in the Structural and Electrochemical Performances of LiNi0.5Co0.2Mn0.3O2
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-08-31 , DOI: 10.1021/acs.jpcc.1c04685
Yan-Hui Chen ₁ , Jing Zhang ₁ , Yu-Rong Ren ₂ , Yi Li ₁ , Yong-Fan Zhang ₁ , Shu-Ping Huang ₁ , Wei Lin ₁ , Wen-Kai Chen _{1,

3,

4}

Affiliation

Ni-rich layered oxides have been widely applied commercially due to their high energy density and capacity. However, there are still some drawbacks of capacity fading, O₂ release, and Li/Ni exchange. Cation doping has been proven to be one of the most promising strategies to improve the electrochemical performances of Ni-rich layered oxides. Herein, density functional theory (DFT) calculations have been performed to investigate the effects of doping various cations (Sb⁵⁺, Sn⁴⁺, Ga³⁺, Ge⁴⁺, and V⁵⁺) on the structural stability and electrochemical performances of LiNi_0.5Co_0.2Mn_0.3O₂ (NCM523). The theoretical results show that Sb, Sn, Ga, Ge, and V doping can reduce the oxidation state of Ni ions. Moreover, doping with these metals can inhibit O₂ release and Li/Ni exchange, which improves the safety, capacity retention, and rate capacity. Furthermore, Ga and Ge doping can improve the stability of partially deintercalated states, suppress lattice distortion, and increase the intercalation voltage. In conclusion, Ga and Ge doping is an effective strategy to optimize the electrochemical performances of NCM523.

中文翻译：

了解各种掺杂金属（Sb、Sn、Ga、Ge 和 V）在 LiNi0.5Co0.2Mn0.3O2 的结构和电化学性能中的作用

富镍层状氧化物由于其高能量密度和容量而在商业上得到广泛应用。然而，仍然存在容量衰减、O ₂释放和Li/Ni交换的一些缺点。阳离子掺杂已被证明是改善富镍层状氧化物电化学性能的最有前途的策略之一。在本文中，已进行密度泛函理论 (DFT) 计算以研究掺杂各种阳离子（Sb ⁵⁺、Sn ⁴⁺、Ga ³⁺、Ge ⁴⁺和 V ⁵⁺）对结构稳定性和电化学性能的影响。 LiNi _0.5 Co _0.2 Mn _0.3 O ₂(NCM523)。理论结果表明，Sb、Sn、Ga、Ge和V的掺杂可以降低Ni离子的氧化态。此外，掺杂这些金属可以抑制O ₂释放和Li/Ni 交换，从而提高安全性、容量保持率和倍率容量。此外，Ga和Ge掺杂可以提高部分脱嵌态的稳定性，抑制晶格畸变，提高嵌入电压。总之，Ga和Ge掺杂是优化NCM523电化学性能的有效策略。

更新日期：2021-09-16

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