Density functional theory study of the mechanism of Li diffusion in rutile RuO2

First-principle calculations are carried out to study the diffusion of Li ions in rutile structure RuO2, a material for positive electrodes in rechargeable Li ion batteries. The calculations focus on migration pathways and energy barriers for diffusion in Li-poor and Li-rich phases using the Nudged Elastic Band Method. Diffusion coefficients estimated based on calculated energy barriers are in good agreement with experimental values reported in the literature. The results confirm the anisotropic nature of diffusion of Li ions in one-dimensional c channels along the [001] crystalline direction of rutile RuO2 and show that Li diffusion in the Li-poor phase is faster than in the Li-rich phase. The findings of fast Li diffusion and feasible Li insertion at low temperatures in the host rutile RuO2 suggest this material is a good ionic conductor for Li transport. The finding also suggests possible means for enhancing the performance of RuO2-based electrode materials.