共价有机骨架/碳纳米管复合材料中锂离子吸附与传输特性的分子模拟  

Adsorption and transport properties of the lithium ion in a covalent organic framework/carbon nanotube composite by molecular simulation

作　　者：徐毅[1] 崔致远 吴凡 袁彬 XU Yi;CUI Zhiyuan;WU Fan;YUAN Bin(School of Environmental and Chemical Engineering,Shanghai University,Shanghai 200444,China;Weidmann Diagnostic Solutions(Shanghai)Co.,Ltd.,Shanghai 201114,China)

机构地区：[1]上海大学环境与化学工程学院,上海200444 [2]魏德曼检测技术(上海)有限公司,上海201114

出　　处：《上海大学学报（自然科学版）》2022年第1期91-101,共11页Journal of Shanghai University:Natural Science Edition

基　　金：国家自然科学基金资助项目(21406136);上海市教委科研创新资助项目(14YZ015);创新团队发展计划资助项目(IRT13078);上海智能计算系统工程技术研究中心资助项目(19DZ2252600)

摘　　要：利用分子模拟方法对共价有机骨架(covalent organic framework,COF)/碳纳米管(carbon nanotube,CNT)复合材料COF@CNT中锂离子(Li^(+))的吸附与传输特性开展研究,明确了Li^(+)的吸附位点与吸附顺序,得到了相应的吸附能,并观察COF@CNT的表观形貌变化.当达到饱和吸附状态时,COF@CNT的体积变化率仅为0.25,平均电压保持在2.00 V以上,而理论容量则高达1402.47 mAh/g.此外,Li^(+)在COF@CNT内部的电导率大于其在单纯CNT中电导率的实测值.模拟结果可为此类体系的实际应用提供理论基础.In this study,the adsorption and transport properties of the lithium ion(Li+)in a covalent organic framework/carbon nanotube composite(COF@CNT)are investigated through molecular simulation.The adsorption sites and sequence of Li^(+)are defined and the corresponding adsorption energy is obtained.In addition,apparent change in the morphology of the COF@CNT is identified.When saturated adsorption is reached,the volumetric change rate of the COF@CNT is only 0.25.Simultaneously,the average voltage is maintained at greater than 2.00 V,and the theoretical capacity reaches as high as 1402.47 mAh/g.Finally,the electronic conductivity of Li+inside the COF@CNT exceeds that in a pure CNT.The results of this study can provide a theoretical basis for the practical application of these systems.

关 键 词：共价有机骨架 碳纳米管 锂离子 吸附 传输 分子模拟 

分 类 号：TB332[一般工业技术—材料科学与工程] TM912[电气工程—电力电子与电力传动]