Study of Ti and Cr Co-doping for Improved Performance of Lithium Rich Li2RuO3 Cathode: A DFT+U Quantum Mechanical Study

ASM Sc. J., 20(2), 2025

Published on November 6, 2025

https://doi.org/10.32802/asmscj.2025.1521

Author: Bapanayya Chitikela, G. Giribabu, G. Srinu and R.P. Vijayalakshmi

Abstract

Because of their high energy density and reversible capacity, lithium -rich layered oxides based on 23 Ru, such as Li RuO 2 3 (LRO), are excellent candidates for use as cathodes in lithium -ion batteries. However, their commercial viability is limited due to poor structural stability, thermal instability, and voltage decay. Recent studied show that doping of Ti and Cr is a promising approach to resolve the structural stability and voltage losses associated with LRO cathodes. In this paper, we report DFT+U quantum mechanical studies on the Ti and Cr co-doping of LRO to achieve excellent and stable battery performance. We also investigated the impact of Ti to Cr doping ratio on the LRO battery cathode performance. Ti and Cr co-doped LRO cathodes exhibited superior performance over the pristine LRO in terms of structural, thermal and voltage stability. Over 1.7% increase in open circuit voltage, ≥ 9.8% increase in bandgap, and 35.9% reduction in voltage drop is observed for co-doped LRO cathodes compared to the pristine cathode. The results show that, among the various stoichiometric combinations of LRO cathodes, Li Ru0.5Ti0.375Cr0.125O 2 3 has the best performance with a formation energy of -15.10 eV, open circuit voltage of 4.35V and band gap of 0.33 eV.

Keywords: DFT+U, Li RuO, Li-ion battery cathode, Ti and Cr co-doping