| Title | Lithium ion diffusion mechanism in covalent organic framework based solid state electrolyte |
| Authors | Zhang, Kecheng Zhang, Bingkai Weng, Mouyi Zheng, Jiaxin Li, Shunning Pan, Feng |
| Affiliation | Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China |
| Issue Date | 2019 |
| Publisher | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Abstract | Solid state electrolytes (SSEs) based on two dimensional covalent organic frameworks (2D-COFs) with Li salts and solvents impregnated in their large pores have emerged as novel candidate materials for solid state lithium batteries. Here, using ab initio molecular dynamics simulation, we track the atomic-scale structural evolution during Li+ ion diffusion in a 2D-COF SSE composed of COF-5, LiClO4 and tetrahydrofuran (THF). Our simulation results show the transient dynamics of the Li+ diffusion events, the free rotation of ClO4- ions and the essential role of THFs in partitioning between the ions and the solid framework. We find clear evidence that Li+ ion diffusion adopts a one-dimensional (1D) liquid-like behavior with the coordination evolution driven by facile rotation and short-range diffusion of ClO4- ions and THFs. The fast Li+ diffusion pathway in the 1D tunnels of COFs may shed light on future design of high-performance COF based SSEs. |
| URI | http://hdl.handle.net/20.500.11897/548181 |
| ISSN | 1463-9076 |
| DOI | 10.1039/c9cp02117e |
| Indexed | SCI(E) EI |
| Appears in Collections: | 深圳研究生院待认领 |
