Ionic transport properties and Structural Stability of High-Capacity Silicate Cathode Materials for Li-ion Batteries

摘要

In this work, we performed ab initio calculations to study the structural and kinetic properties of silicate materials with the olivine morphology, that can be suitable for the cathode of rechargeable Li-ion batteries. The effects of the different transition metals on the local structural and electronic properties and on the kinetic diffusion of Li ions are discussed, as a useful strategy to tailor the electrochemical properties of the silicate cathode materials, in order to enhance the capacity and rate capability of the Li-ion battery.