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With the application and promotion of environmentally friendly insulating gas C4F7N, the environmental risks of its decomposition products (such as C2N2, CF3CN, CF4) need to be solved urgently. In this study, the adsorption characteristics of metal organic framework material MIL-53(Cr) on the above harmful gases were systematically analyzed by molecular simulation method (Materials Studio software). Based on density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations, the structures of gas molecules and MIL-53(Cr) were optimized, and the single-component and multi-component adsorption isotherms, adsorption heat and competitive adsorption behavior were calculated. The results show that MIL-53(Cr) has the strongest adsorption capacity for cyano-containing CF3CN (saturated at 200 kPa) due to its special structure, while the adsorption capacity for non-polar small molecule CF4 is extremely low. In multi-component competitive adsorption, CF3CN preferentially occupied the adsorption sites, which verified its high selectivity for macromolecular polar gases. The study provides a theoretical basis for the application of MIL-53(Cr) in the treatment of environmental insulation gas decomposition products, and emphasizes the need to further optimize the adsorption conditions in combination with experiments.

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Study on the Adsorption Characteristics of MIL-53(Cr) on the Decomposition Products of Environmentally Friendly Insulating Gases

  • 会议论文

  • 发表日期：

    2026年

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  • Peng Xu,
  • Chao Geng,
  • Guliang Zhou,
  • Zhengyong Hu,
  • Zhihao Lu,
  • Lianhuan Wu

摘要

With the application and promotion of environmentally friendly insulating gas C4F7N, the environmental risks of its decomposition products (such as C2N2, CF3CN, CF4) need to be solved urgently. In this study, the adsorption characteristics of metal organic framework material MIL-53(Cr) on the above harmful gases were systematically analyzed by molecular simulation method (Materials Studio software). Based on density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations, the structures of gas molecules and MIL-53(Cr) were optimized, and the single-component and multi-component adsorption isotherms, adsorption heat and competitive adsorption behavior were calculated. The results show that MIL-53(Cr) has the strongest adsorption capacity for cyano-containing CF3CN (saturated at 200 kPa) due to its special structure, while the adsorption capacity for non-polar small molecule CF4 is extremely low. In multi-component competitive adsorption, CF3CN preferentially occupied the adsorption sites, which verified its high selectivity for macromolecular polar gases. The study provides a theoretical basis for the application of MIL-53(Cr) in the treatment of environmental insulation gas decomposition products, and emphasizes the need to further optimize the adsorption conditions in combination with experiments.