Multiscale Investigation into the Co‐Doping Strategy on the Electrochemical Properties of Li2RuO3 Cathodes for Li‐Ion Batteries. Issue 1 (17th November 2020)

• Record Type: Journal Article
• Authors: Moradi, Zahra; Lanjan, Amirmasoud; Srinivasan, Seshasai
• Is Part Of: ChemElectroChem. Volume 8:Issue 1(2021)
• Page Start: 112
• Page End: 124
• Publication Date: 2020-11-17
• Subjects: Li2RuO3 -- molecular dynamics -- Li-ion batteries -- doped cathodes -- co-doping strategy; Electrochemistry -- Periodicals; 541.37
• DOI: 10.1002/celc.202001206
• Languages: English
• ISSNs: 2196-0216

Abstract

Abstract: Herein, a co‐doping strategy is proposed for a Li‐rich layered Ru‐based cathode, Li2 RuO3 (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, Li2 Ru0.75 Ti0.125 Cr0.125 O3 (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. Abstract : Fit for purpose : A multiscale study with quantum mechanics, molecular dynamics, and macroscale mathematical modeling is employed to investigate the effects of the co‐doping strategy of Ti, Cr, Mo, and Zr on the Li2 RuO3 cathode material as well as batteries containing these materials. The results indicate significant improvements in the properties of the cathodes with Cr and Zr co‐doped with Ti. However, choosing the best dopant highly depends on the battery application.