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

doi:10.12066/j.issn.1007-2861.2705

摘要/Abstract

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

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

中图分类号:

O242.1

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.

XU Yi, XU Shabei, WANG Jinlong, YAN Taixiang, ZHOU Ziheng, YUAN Bin. Molecular dynamics simulation of electrochemical performance of covalent organic frameworks/graphyne composite[J]. Journal of Shanghai University（Natural Science Edition）, 2025, 31(5): 836-847.

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