The role of atomic-level understanding in optimizing lithium titanate oxide based anodes for lithium-ion batteries

Abstract

Lithium titanate oxide (LTO) has gained significant attention recently as a promising candidate for anode materials in lithium-ion batteries because of its stable operating potential and unique zero-strain behavior. Despite these advantages, its use is limited because of poor electronic conductivity and sluggish lithium-ion diffusion. This review highlights how the atomic-level understanding of various strategies, such as structural architecture engineering, doping, and defect engineering, is gained through advanced computational approaches. Computational studies on lithium vacancies and defects reveal how dopants like Nb⁵⁺ and Al³⁺ influence the charge transport and introduce charge compensation. Furthermore, density functional theory (DFT) based studies illustrate that the diffusion barrier of lithium ions at engineered sites is significantly lower than that of the bulk structure. The impact of these three modification strategies on the LTO structure is examined along with experimental validation of the computational results. Finally, this review highlights future directions of the role of computational tools in accelerating the performance and rational design of high-performance LTO anodes.