Study on Adsorption Materials of Harmful Decomposition Products of C4F7N

Aiming at the harmful decomposition products C2F5CN and CF4 of environmentally friendly insulating gas C4F7N, the adsorption behavior of C2F5CN and CF4 in metal-organic framework material IRMOF1 was studied by molecular simulation. The gas molecular model and IRMOF1 framework were constructed by Materials Studio software. The structure optimization was carried out by combining density functional theory (DFT) and molecular dynamics simulation. The competitive adsorption isotherms and adsorption heat of single and multi-component were calculated by grand canonical Monte Carlo (GCMC) method. The results showed that the adsorption capacity of IRMOF1 for C2F5CN was significantly better than that of CF4. The adsorption capacity of IRMOF1 tended to be saturated after 100 kPa, and the adsorption heat (about 40 kJ/mol) was much higher than that of CF4 (about 10 kJ/mol). In competitive adsorption, the advantage of C2F5CN is further highlighted, and the adsorption capacity of CF4 is close to zero, indicating that IRMOF1 has a stronger binding ability to cyano-containing macromolecular gases. The research provides a theoretical basis for the efficient capture of C4F7N insulating gas decomposition products.