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

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 Ta-doped LiZnTiO (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 XRD technique and date processing to visualize the cycling reversibility of Ta-doped LZTO. For complete details on the use and execution of this profile, please refer to Ma et al. (2021).