上海大学学报(自然科学版) ›› 2022, Vol. 28 ›› Issue (1): 91-101.doi: 10.12066/j.issn.1007-2861.2224
收稿日期:
2020-01-10
出版日期:
2022-02-28
发布日期:
2022-03-02
通讯作者:
徐毅
E-mail:tree2000xy@shu.edu.cn
作者简介:
徐 毅(1980—), 男, 副教授, 博士, 研究方向为新能源材料. E-mail: tree2000xy@shu.edu.cn基金资助:
XU Yi1(), CUI Zhiyuan1, WU Fan1, YUAN Bin2
Received:
2020-01-10
Online:
2022-02-28
Published:
2022-03-02
Contact:
XU Yi
E-mail:tree2000xy@shu.edu.cn
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 1 402.47 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.
中图分类号:
徐毅, 崔致远, 吴凡, 袁彬. 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[J]. 上海大学学报(自然科学版), 2022, 28(1): 91-101.
XU Yi, CUI Zhiyuan, WU Fan, YUAN Bin. Adsorption and transport properties of the lithium ion in a covalent organic framework/carbon nanotube composite by molecular simulation[J]. Journal of Shanghai University(Natural Science Edition), 2022, 28(1): 91-101.
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