利用分子模拟方法对共价有机骨架 (covalent organic framework, COF)/石墨烯 (graphene, G) 复合材料 (COF@G) 中锂离子 (Li+) 的吸附与传输特性开展了研究, 明确了 Li+ 的吸附位点与吸附顺序, 得到了相应的吸附能, 观察到了 COF@G 的表观形貌变化, 并获 得了其中的 π-π 堆积作用以及 COF-G、Li+-G 间距. 当达到饱和吸附状态时, COF@G 的体 积变化率低于 25%, 平均电压保持在 3.20 V 以上. 在同等条件下, Li+ 在 G 外表面的电导率 最大. 模拟结果可为此类体系的实际应用提供相应的理论基础.

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.