Trapping and Adsorption Characteristics of ZIF-8 on SF and Its Decomposition Products

The effective trapping of leaking SF6 and its decomposition products is of great significance to protect the ecological environment. This article focuses on the trapping and adsorption characteristics of the porous metal–organic framework (MOF) zeolitic imidazolate framework (ZIF)-8 for SF6 and its decomposition products. Grand canonical Monte Carlo (GCMC) was applied to study the gas adsorption at gigaPascal pressure, compare the density distribution of different gas molecules in the framework, plot the adsorption isotherms, and analyze the effect of temperature and pressure changes on the adsorption. Using the adsorption sites provided by GCMC, the adsorption sites were divided into three categories, and the energy change law of ZIF-8 when adsorbing SF6 and its main decomposition products was revealed by the analysis of adsorption energy, energy band structure, and density of states based on density functional theory (DFT). The results show that SF6 and its typical decomposition products tend to adsorb near the adjacent C atoms on mIm, and the adsorption amount shows an increasing trend with decreasing temperature and increasing pressure. The results of the study provide new ideas and a theoretical basis for the treatment of waste SF6.