Theoretical Study on Adsorption Behavior of SF6 Decomposition Components on Mg-MOF-74

Abstract

SF6 gas is an arc extinguishing medium that is widely used in gas insulated switchgear (GIS). When insulation failure occurs in GIS, it leads to the decomposition of SF6 in partial discharge (PD) and other environments. The detection of the main decomposition components of SF6 is an effective method to diagnose the type and degree of discharge fault. In this paper, Mg-MOF-74 is proposed as a gas sensing nanomaterial for detecting the main decomposition components of SF6. The adsorption of SF6, CF4, CS2, H2S, SO2, SO2F2 and SOF2 on Mg-MOF-74 was calculated by Gaussian16 simulation software based on density functional theory. The analysis includes parameters of the adsorption process such as binding energy, charge transfer, and adsorption distance, as well as the change in bond length, bond angle, density of states, and frontier orbital of the gas molecules. The results show that Mg-MOF-74 has different degrees of adsorption for seven gases, and chemical adsorption will lead to changes in the conductivity of the system; therefore, it can be used as a gas sensing material for the preparation of SF6 decomposition component gas sensors.

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

“…et al showed that a combination of the PBE0 functional and def-tzvp performed best in the geometric optimization of mononuclear platinum complexes based on the DFT principle. In this study, we use the same exchange-correlation functional, basis set, and van der Waals action correction algorithm as in our previous research study [48]. We set the charge to 0 and the spin multiplicity to 1.…”