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锂离子在共价有机骨架/石墨烯复合材料中的吸附与传输特性

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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.
Adsorption and transport properties of lithium ions in covalent organic framework/graphene composites
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 re-mained 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 appli-cations of these systems.

covalent organic framework(COF)graphene(G)lithium ion(Li+)ad-sorption and transportmolecular simulation

徐毅、孙怡雯、孙怿、方浩言、周子恒、袁彬

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上海大学环境与化学工程学院,上海 200444

上海栊桦检测科技有限公司,上海 201114

共价有机骨架 石墨烯 锂离子 吸附与传输 分子模拟

2024

上海大学学报(自然科学版)
上海大学

上海大学学报(自然科学版)

CSTPCD北大核心
影响因子:0.579
ISSN:1007-2861
年,卷(期):2024.30(6)