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Journal of Shanghai University（Natural Science Edition） ›› 2024, Vol. 30 ›› Issue (6): 1040-1052.doi: 10.12066/j.issn.1007-2861.2494

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Adsorption and transport properties of lithium ions in covalent organic framework/graphene composites

XU Yi1 , SUN Yiwen1 , SUN Yi1 , FANG Haoyan1 , ZHOU Ziheng1 , YUAN Bin2   

  1. 1. School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444, China; 2. Shanghai Longhua Testing Technology Co., Ltd., Shanghai 201114, China
  • Received:2023-04-03 Online:2024-12-28 Published:2025-01-02

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Abstract: The adsorption and transport properties of lithium ions (Li+) in covalent organic framework (COF)/graphene (G) composites (COF@G) were investigated using molecular simulations. The adsorption sites and sequence of Li+ were defined, and the corresponding adsorption energy was determined together with the apparent change in the morphology of COF@G. Additionally, the internal π-π stacking interactions and COF-G and Li+-G distances were calculated. When the saturated adsorption state was attained, the volumetric change rate of COF@G was lower than 25%, and the average voltage remained above 3.20 V. Under the same conditions, Li+ exhibited the highest conductivity on the outer surface of G. These results provide a theoretical basis for the practical applications of these systems.

Key words: covalent organic framework (COF), graphene (G), lithium ion (Li+), adsorption and transport, molecular simulation

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