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Journal of Shanghai University >

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

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

Materials Science

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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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

Cite this article

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, 2025 , 31(5) : 836 -847 . DOI: 10.12066/j.issn.1007-2861.2705

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