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

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