A DFT Study on Adsorption of SF6 Decomposition Products on Zr-MOF-808

Abstract

Identifying the main byproducts of SF6 decomposition proves to be an effective strategy for determining the nature and severity of internal discharge faults in gas-insulated switchgears (GISs). In this research, it was suggested to utilize the coordination polymer Zr-MOF-808 as a sensor for the main byproducts of SF6 decomposition. This study examined the adsorption of SF6 and its main decomposition products (CF4, CS2, SO2, SO2F2, and SOF2) on Zr-MOF-808, utilizing Gaussian16 simulation software through a method anchored on quantum chemistry. Adsorption parameters were calculated and analyzed, including binding energy, charge transfer, adsorption distance, along with variations in bond length, bond angle, density of states, and frontier orbital of gas molecules. Our research indicated that the Zr-MOF-808 cluster demonstrated varying degrees of chemical adsorption for the six gases, leading to differential conductivity changes in each system following adsorption. Consequently, the detection of resistance value alterations in the materials would allow for the identification of the gas products.