High-voltage SF6 gas-insulated equipment generates various characteristic gas components during partial discharge faults, threatening the equipment’s normal operation. Based on density functional theory, this study investigates the adsorption behaviors of H2S, SO2, SO2F2, and SOF2 on ZnO bilayers before and after Pt/Pd modification. Analysis of adsorption energy, density of states, conductivity, and recovery time reveals that the adsorption effectiveness of ZnO bilayer on SF6 decomposition components is H2S > SO2 > SOF2 > SO2F2. Pt/Pd doping significantly reduces the adsorption energy of gas molecules on ZnO surfaces but does not alter the adsorption effectiveness. Additionally, considering the significant changes in Pt/PdZnO’s conductivity after adsorption of specific gas molecules, PtZnO is suitable as a sensor material for H2S, SO2, and SO2F2, while PdZnO is suitable for SO2 sensing. This study provides a theoretical foundation for developing novel sensor materials for SF6 decomposition components, potentially enhancing electrical equipment’s economic and operational safety.