Study on the Interaction Characteristics of C4F7N/CO2 and Its Decomposition Products with UiO-66 Based on Molecular Dynamics

C4F7N/CO2 gas mixture is the most promising environment-friendly gas insulating medium. The selection of suitable materials for treating the C4F7N mixture and its decomposition products could not only keep the environment-friendly gas insulating equipment stable, but also guarantee the safety of the operation and maintenance personnel. It is necessary to study the interaction mechanism of UiO-66 with C4F7N and its decomposition products, which could provide a theoretical basis for the selection of adsorbents in the C4F7N/CO2 gas insulating equipment. In this research, the molecular dynamics simulation was used to study the adsorption process of C4F7N/CO2 gas mixture and its nine kinds of decomposition products CO, CF4, C2F6, C3F8, C3F6, CF3CN, C2F5CN, C2N2 and COF2 in UiO-66. The adsorption configurations, adsorption capacities and isosteric heats were obtained through equal proportion competitive adsorption simulation. UiO-66 exhibits good adsorption performance for C2F6 and C2N2, with adsorption capacities of 7.25 cm3/g, 6.97 cm3/g, and isosteric heats of 43.46 kJ/mol, 41.87 kJ/mol, respectively. The findings suggest that UiO-66 has the potential to be used as an adsorbent in C4F7N/CO2 gas insulating equipment.