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 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).

Automated summary

A systematic approach for visualizing the crystal structure evolution of electrode materials in lithium-ion batteries during cyclic charge/discharge processes is proposed in this study, specifically focusing on Ta5+-doped LZTO spheres. The protocol includes modeling the doping state, determining crystal structure parameters, and evaluating formation energy through various calculations, as well as utilizing in-situ XRD techniques for visualization. Further details can be found in Ma et al. (2021).