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Regulation of hydrocarbon adsorption and diffusion in ZIF-20 through functional group modification

Author

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  • Shen, Zhuang
  • Zhai, Runhang
  • Chen, Wei
  • Zuo, Qingsong
  • Yang, Wenming

Abstract

Hydrocarbon (HC) emissions during the cold start of gasoline engines pose a significant environmental concern. In this work, grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations are employed to systematically investigate the adsorption and diffusion behaviors of single-component and mixed-component C2H4, C6H6, C3H8, C3H6, CH4, and H2O in functionalized ZIF-20. The results indicate that -CH3 functionalization significantly enhances C2H4 adsorption, while C6H6 adsorption is mainly governed by the MOF framework. Different functional groups modulate both the adsorption energy and the distribution of adsorption sites. Specifically, –CH3 and –NH2 enhance adsorption strength, while –Br and –Cl increase the number of adsorption sites but reduce the uptake per site. Competitive adsorption occurs in mixed-component systems, with the adsorption order C6H6 > C3H8 > C2H4 > C3H6 > CH4 > H2O, and ZIF-20-Br exhibiting superior performance at low temperatures. Diffusion simulations show that C2H4 and C6H6 diffusion coefficients initially increase and then decrease with temperature, with -Cl and -NH2 promoting diffusion and -CH3 and -Br slightly inhibiting it. This study elucidates the mechanisms by which functional groups regulate adsorption and diffusion in MOFs, providing theoretical guidance for optimizing hydrocarbon adsorbers in gasoline engine cold-start applications.

Suggested Citation

  • Shen, Zhuang & Zhai, Runhang & Chen, Wei & Zuo, Qingsong & Yang, Wenming, 2025. "Regulation of hydrocarbon adsorption and diffusion in ZIF-20 through functional group modification," Energy, Elsevier, vol. 339(C).
    • Handle: RePEc:eee:energy:v:339:y:2025:i:c:s0360544225047802
    DOI: 10.1016/j.energy.2025.139138
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    References listed on IDEAS

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