MOE Key Laboratory of Resources and Environmental Systems Optimization, College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China.
Institute of High Performance Computing, Agency for Science, Technology and Research (A∗STAR), 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore.
STAR Protoc. 2022 Jan 28;3(1):101099. doi: 10.1016/j.xpro.2021.101099. eCollection 2022 Mar 18.
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).
在这里，我们提出了一种系统的方法，可以可靠地可视化锂离子电池 (LIB) 电极材料在循环充放电过程中的晶体结构演变。以掺钽的 LiZnTiO（LZTO）球为例，本方案描述了通过密度泛函理论（DFT）计算进行掺杂状态建模、通过 X 射线衍射（XRD）精修确定晶体结构参数以及通过电子密度计算确定形成能。本方案还详细介绍了 XRD 技术和数据处理，以可视化掺钽 LZTO 的循环可逆性。有关该方案的使用和执行的完整详细信息，请参阅 Ma 等人（2021 年）。
