Investigating the effect of titanium substitution on the stability and performance of lithium-rich Li_1.2Mn_0.8O₂ cathode material

Materials Modelling Centre, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa

Abstract

Doping with titanium (Ti) is a potent technique for enhancing the performance of lithium-rich cathode materials due to strong Ti-O bonds and stable valence Ti-based modifications which have been used to improve the electrochemical performance of layered cathodes. Despite the large benefits of Li-rich oxides, several issues such as voltage decay and poor cycling stability still hinder their practical application. In recent years, many studies have focused on improving the electrochemical properties via various strategies such as regulating oxygen redox reactions and enhancing structure. In this study, the molecular dynamics simulation technique was utilized, and the influence of Ti doping on Li_1.2Mn_0.8O₂ was investigated, revealing crystal disordering at 1500 K and Mn atom migration into tetrahedral sites. Notably, titanium doping was observed to increase structural stability, reduce cationic mixing, and hold promise for enhancing electrode capacity and strength. This research highlights the significance of comprehending the impact of ion doping on material properties through advanced simulations, offering a pathway toward the advancement of more effective energy storage solutions. By mitigating crystal disordering and bolstering structural integrity, titanium doping emerges as a valuable strategy for optimizing the performance of lithium-rich cathode materials, showcasing the potential for significant improvements in energy storage technologies.