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

Dongwei Ma; Jing Yang; Maykel Manawan; Chengfu Yang; Jiahui Li; Yongri Liang; Ting Feng; Yong-Wei Zhang; Jia Hong Pan

doi:10.1016/j.xpro.2021.101099

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

STAR Protoc. 2022 Jan 28;3(1):101099. doi: 10.1016/j.xpro.2021.101099. eCollection 2022 Mar 18.

Authors

Dongwei Ma¹, Jing Yang², Maykel Manawan³, Chengfu Yang¹, Jiahui Li¹, Yongri Liang⁴, Ting Feng⁵, Yong-Wei Zhang², Jia Hong Pan¹

Affiliations

¹ MOE Key Laboratory of Resources and Environmental Systems Optimization, College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China.
² Institute of High Performance Computing, Agency for Science, Technology and Research (A∗STAR), 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore.
³ Fakultas Teknologi Pertahanan, Universitas Pertahanan Indonesia, Jawa Barat 16810, Indonesia.
⁴ State Key Lab of Metastable Materials Science and Technology, and School of Materials Science and Engineering, Yanshan University, Qinhuangdao 066012, Hebei, China.
⁵ School of Metallurgical and Ecological Engineering, University of Science & Technology Beijing, Beijing 100083, China.

Abstract

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).

Keywords: Chemistry; Energy; Material sciences; Physics.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Electric Power Supplies
Electrodes
Humans
Ions
Lithium* / chemistry
Patient Discharge*
X-Ray Diffraction

Substances

Ions
Lithium