Multiscale Investigation into the Co‐Doping Strategy on the Electrochemical Properties of Li2RuO3 Cathodes for Li‐Ion Batteries,ChemElectroChem

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Multiscale Investigation into the Co‐Doping Strategy on the Electrochemical Properties of Li2RuO3 Cathodes for Li‐Ion Batteries
ChemElectroChem ( IF 3.5 ) Pub Date : 2020-10-29 , DOI: 10.1002/celc.202001206
Zahra Moradi ₁ , Amirmasoud Lanjan ₂ , Seshasai Srinivasan ₃

Affiliation

Herein, a co‐doping strategy is proposed for a Li‐rich layered Ru‐based cathode, Li₂RuO₃ (LRO), as promising next‐generation cathode materials. Using quantum mechanics, molecular dynamics, and macroscale mathematical modeling, the electrochemical properties such as voltage, electronic structure, thermodynamic structural stability, O₂ stability, electrical conductivity coefficient, the energy barrier, theoretical capacity, Li‐ion diffusion coefficient, proportion of the electrode materials in the internal resistance of LIBs, and the percentage of waste energy in charge‐discharge cycles of all samples are calculated and compared. The results show that the cathode with Ti and Zr has the highest maximum voltage and the lowest voltage reduction during the discharge process. Also, it has 25 % lower waste energy in comparison to the undoped cathodes which indicates significant improvements in its efficiency. On the other hand, Li₂Ru_0.75Ti_0.125Cr_0.125O₃ (LRTCO) has the highest electrical conductivity coefficient, thermodynamic, structural and oxygen stability as well as theoretical capacity, which indicates the highest durability and safety improvement for LRO cathode materials. Moreover, it is shown in this study that the ohmic potential drop for the studied cathodes is negligible and is not worth the investment for reducing the internal resistance. This study can provide a brighter insight into the co‐doping strategy for materials in future investigations.

中文翻译：

锂离子电池Li2RuO3阴极电化学性能共掺杂策略的多尺度研究

在此，提出了一种富锂层状Ru基正极Li ₂ RuO ₃（LRO）的共掺杂策略，作为有前途的下一代正极材料。使用量子力学，分子动力学和宏观数学建模，电化学性质如电压，电子结构，热力学结构稳定性，O ₂计算并比较了所有样品的稳定性，电导系数，能垒，理论容量，锂离子扩散系数，电极材料在LIB内阻中的比例以及废料在充放电循环中的百分比。结果表明，在放电过程中，带有Ti和Zr的阴极具有最高的最大电压和最低的电压降低。而且，与未掺杂的阴极相比，它的废能源降低了25％，这表明其效率得到了显着提高。另一方面，Li ₂ Ru _0.75 Ti _0.125 Cr _0.125 O ₃（LRTCO）具有最高的电导系数，热力学，结构和氧稳定性以及理论容量，这表明LRO阴极材料具有最高的耐久性和安全性。此外，在这项研究中表明，所研究阴极的欧姆电位降可忽略不计，并且不值得用于降低内部电阻的投资。这项研究可以为未来研究中材料的共掺杂策略提供更明亮的见解。

更新日期：2021-01-04

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