共价有机骨架/石墨炔复合材料电化学性能的分子动力学模拟

徐毅; 徐莎贝; 王金龙; 严太翔; 周子恒; 袁彬

doi:10.12066/j.issn.1007-2861.2705

上海大学学报(自然科学版) >

2025 , Vol. 31 >Issue 5: 836 - 847

DOI: https://doi.org/10.12066/j.issn.1007-2861.2705

材料科学

共价有机骨架/石墨炔复合材料电化学性能的分子动力学模拟

徐毅 ,
徐莎贝 ,
王金龙 ,
严太翔 ,
周子恒 ,
袁彬

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1. 上海大学环境与化学工程学院, 上海 200444;
2. 上海大学机电工程与自动化学院, 上海 200444;
3. 上海栊桦检测科技有限公司, 上海 201114

收稿日期: 2025-07-25

网络出版日期: 2025-11-12

基金资助

上海高水平地方高校创新研究项目

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Molecular dynamics simulation of electrochemical performance of covalent organic frameworks/graphyne composite

XU Yi ,
XU Shabei ,
WANG Jinlong ,
YAN Taixiang ,
ZHOU Ziheng ,
YUAN Bin

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1. School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444, China;
2. School of Mechatronic Engineering and Automation, Shanghai University, Shanghai 200444, China;
3. Shanghai Longhua Testing Technology Co., Ltd., Shanghai 201114, China

Received date: 2025-07-25

Online published: 2025-11-12

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摘要

针对共价有机骨架(covalent organic framework,COF)/石墨炔(graphyne,GY)复合材料(COF@GY)的电化学性能开展了分子动力学(moleculardynamics,MD)模拟研究.通过电子性质分析确定了COF@GY属于优良的半导体,且锂离子(Li$^{+}$)更倾向于被COF所吸附.在此基础上,明确了Li$^{+}$的吸附位点与吸附顺序,获得了Li$^{+}$吸附数量对其吸附能的影响规律,并观察到了COF@GY在储锂过程中的表观形貌变化,获得了其中的COF-GY间距.当Li$^{+}$吸附达到饱和状态时COF@GY的体积仅增大了29.06%,且平均电压降至1.02 V,表明COF@GY适用于锂离子电池的负极材料;在同等条件下,COF与GY之间的离子电导率最大.研究结果表明,此类物质具有良好的电化学性能.

关键词： 共价有机骨架; 石墨炔; 电化学性能; 锂离子; 分子动力学模拟

本文引用格式

徐毅 , 徐莎贝 , 王金龙 , 严太翔 , 周子恒 , 袁彬 . 共价有机骨架/石墨炔复合材料电化学性能的分子动力学模拟[J]. 上海大学学报(自然科学版), 2025 , 31(5) : 836 -847 . DOI: 10.12066/j.issn.1007-2861.2705

Abstract

The electrochemical performance of the covalent organic frameworks/graphyne (GY) composite (COF@GY) has been investigated through molecular dynamics (MD) simulations. First, electronic property analysis determined that COF@GY is an excellent semiconductor, and lithium ions (Li$^{+}$) tend to be more readily adsorbed by COF. On this basis, the adsorption sites and sequence of Li$^{+}$ were identified, along with the influence of Li$^{+}$ adsorption quantity on its adsorption energy. Additionally, changes in the apparent morphology of COF@GY and the corresponding COF-GY spacing were observed during the lithiation process. When Li$^{+}$ adsorption reached saturation, the volume of COF@GY increased by only 29.06%, and the average voltage dropped to 1.02 V, indicating that COF@GY is suitable as a negative electrode material for lithium-ion batteries. Under the same conditions, the ion conductivity between COF and GY is the highest. These results indicate that such substances exhibit excellent electrochemical performance.

Key words： covalent organic framework (COF); graphyne (GY); electrochemical performance; lithium ion; molecular dynamics (MD) simulation

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