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

Abstract

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

CLC Number:

O242.1

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

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