Adsorption property of Co, Rh, and Pd-embedded g-C3N4 monolayer to SO2F2 gas

Abstract

A series of latent insulation failures, including insulation aging and the breakdown of insulating devices caused by the decomposition products of SF6, are quite a threat to the power system. In this study, the adsorption behavior of SO2F2 gas over TM (TM = Co, Rh, Pd) embedded g-C3N4 systems were studied in order to find a sensitive gas-sensing material for SO2F2 detection. The geometric structure, electronic properties, and molecular orbit were calculated based on DFT calculations. By comparing the gas adsorption properties before and after TM modification, the interaction mechanism and gas-sensing properties were theoretically analyzed. The results reveal that the TM embedded g-C3N4 monolayer can indeed improve the electrical conductivity of g-C3N4 and the stability of adsorption structure is in order of Co＞Pd＞Rh. In conclusion, TM-embedded g-C3N4 systems are expected to become a potential gas-sensing material as SO2F2 gas sensors.

Keywords

• SO2F2
• g-C3N4
• Transition metal embedding
• Adsorption and gas-sensing
• DFT