The Li2Ti6O13 and Li2Zr6O13 composite as a high-performance anode for alkali-ion batteries: a molecular dynamics study

The current development of technology has highlighted the necessity of compounds that enhance the durability and performance of alkali-ion batteries. The anodes of these batteries need to overcome the challenges of low dc-conductivity at ambient temperatures and interfacial resistance between the solid-state electrolyte. By conducting large-scale molecular dynamics simulations, we investigated the transport properties of Li2Ti6O13 and Li2Zr6O13 mono- and bi-crystals, as well as Li2Ti6O13@Li2Zr6O13 composites. While the monocrystalline and bi-crystalline Li2Zr6O13 show similar transport properties, the composite materials, combining both compounds, exhibit the highest diffusion coefficients and dc-conductivity. The transport properties of the composite materials are found to be significantly higher than those mono- and bi-crystalline samples due to the Li interstitial mechanism and the presence of grain boundaries. Our study offers valuable insights for the development of high-performance energy storage materials.