Visualizing crystal structure evolution of electrode materials upon doping and during charge/discharge cycles in...

Here we propose a systematic approach to reliably visualize the crystal structure evolution of electrode materials of lithium-ion batteries (LIBs) during cyclic charge/discharge process. Using anodic Ta⁵⁺-doped Li₂ZnTi₃O₈ (LZTO) spheres as an example, this protocol describes the doping state modeling by density functional theory (DFT) calculation, their crystal structure parameter determination by X-ray diffraction (XRD) refinement, and formation energy by electron density calculation. This protocol also details the in-situ XRD technique and date processing to visualize the cycling reversibility of Ta⁵⁺-doped LZTO. For complete details on the use and execution of this profile, please refer to Ma et al. (2021).