Li‐rich layered Mn‐based oxide (LMO) cathode materials, with the formation of Li₂MnO₃, have attracted much attention due to their potential in various applications with high energy density. However, these cathode materials for Lithium‐ion batteries still suffer from drawbacks such as poor rate capability and voltage decay, which makes further investigation vital and rational. Here, the doping strategy is employed to investigate the effect of TM = Ti, Cu, and Zn on Li2Mn0.5TM0.5O3 cathode materials for improving electrochemical performances of Li2MnO3. Electrochemical properties such as voltage, electrical conductivity, safety, structural stability, and kinetics and mechanism of Li‐ion diffusion are evaluated and compared. All doped cathodes decrease the voltage reduction and improve the electrical conductivity coefficient in comparison with LMO. Doping Cu notably increases the electrical conductivity of LMO by 77%. Ti doping exhibits the potential to increase the maximum voltage of LMO and structural stability. Doping Zn and Cu elements can delay the oxygen loss significantly, which leads to a higher life cycle and safety. In addition, doping Zn is expected to have a higher Li‐ion diffusion coefficient due to its low energy barrier and partial charge of oxygen atoms in its cathode structure. This first‐principle study of doping effects of TM = Ti, Cu, and Zn with α = 0.5 in Li₂Mn_0.5TM_αO₃ may be a useful leading study for further investigation into the synthesis of lithium‐rich materials with enhanced electrochemical performance.

中文翻译：

---

掺杂效应（Ti，Cu和Zn）对锂离子电池Li2MnO3正极材料的电化学性能的第一性原理研究

富锂层状锰基氧化物（LMO）阴极材料，形成Li ₂ MnO ₃由于其在高能量密度的各种应用中的潜力，因此受到了广泛的关注。然而，这些用于锂离子电池的正极材料仍然存在诸如速率能力差和电压衰减之类的缺点，这使得进一步的研究至关重要。在这里，采用掺杂策略来研究TM = Ti，Cu和Zn对Li2Mn0.5TM0.5O3阴极材料的影响，以改善Li2MnO3的电化学性能。评估并比较了电化学性质，例如电压，电导率，安全性，结构稳定性以及锂离子扩散的动力学和机理。与LMO相比，所有掺杂的阴极均可降低电压降低并提高电导率系数。掺杂铜显着提高了LMO的电导率77％。Ti掺杂具有增加LMO最大电压和结构稳定性的潜力。掺杂锌和铜元素可以显着延迟氧的损失，从而延长使用寿命和提高安全性。另外，由于低能量势垒和阴极结构中氧原子的部分电荷，掺杂锌有望具有更高的锂离子扩散系数。这是第一原理研究TM = Ti，Cu和Zn的掺杂效应α =在李0.5 ₂的Mn _0.5 TM _α ö ₃可以是用于进一步调查具有增强的电化学性能富锂材料的合成有用的领先研究。