Citation: Jianxin Tian, Taiping Hu, Shenzhen Xu, Rui Wen. Molecular dynamics simulations of the Li-ion diffusion in the amorphous solid electrolyte interphase[J]. Chinese Chemical Letters, ;2023, 34(11): 108242. doi: 10.1016/j.cclet.2023.108242 shu

Molecular dynamics simulations of the Li-ion diffusion in the amorphous solid electrolyte interphase

Jianxin Tian ^{a, b} ,
Taiping Hu ^c ,
Shenzhen Xu ^{c, *,} ,
Rui Wen ^{a, b, *,}

a.
CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, CAS Research/Education Center for Excellence in Molecular Sciences, Beijing National Laboratory for Molecular Science (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
b.
University of Chinese Academy of Sciences, Beijing 100049, China
c.
School of Materials Science and Engineering, Peking University, Beijing 100871, China

xushenzhen@pku.edu.cn

ruiwen@iccas.ac.cn

Received Date: 15 December 2022
Revised Date: 11 January 2023
Accepted Date: 16 February 2023
Available Online: 19 February 2023

Figures(4)

The solid electrolyte interphase (SEI), a passivation film covering the electrode surface, is crucial to the lifetime and efficiency of the lithium-ion (Li-ion) battery. Understanding the Li-ion diffusion mechanism within possible components in the mosaic-structured SEI is an essential step to improve the Li-ion conductivity and thus the battery performance. Here, we investigate the Li-ion diffusion mechanism within three amorphous SEI components (i.e., the inorganic inner layer, organic outer layer, and their mixture with 1:1 molar ratio) via ab initio molecular dynamic (AIMD) simulations. Our simulations show that the Li-ion diffusion coefficient in the inorganic layer is two orders of magnitude faster than that in the organic layer. Therefore, the inorganic layer makes a major contribution to the Li-ion diffusion. Furthermore, we find that the Li-ion diffusivity in the organic layer decreases slightly with the increase of the carbon chain from the methyl to ethyl owing to the steric hindrance induced by large groups. Overall, our current work unravels the Li-ion diffusion mechanism, and provides an atomic-scale insight for the understanding of the Li-ion transport in the SEI components.
- Molecular dynamics,
- Amorphous solid electrolyte interphase Li-ion diffusion
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