Adsorption behaviors and electronic properties of Pd-doped MoTe2 monolayer for hazardous gases detecting and scavenging

The detection of hazardous gases such as SOF2, SO2F2, H2S, SO2, NO, and NO2 is imminent for the sake of human health, environmental protection, and electrical insulation equipment operation. Supported by density functional theory, the adsorption properties and application of pristine MoTe2 and Pd–MoTe2 over the above six gases are explored. The results show that Pd modified MoTe2 is improved in conductivity and adsorption performance. The adsorption capacity of Pd–MoTe2 is sorted as follows: NO2 > NO > SO2 > SOF2 > H2S > SO2F2, with the highest adsorption energy of NO2 reaching −2.777 eV. Pd–MoTe2 system has different desorption time for these gases at different temperatures from 298 K to 498 K. The system can be used as a detection sensor for rapid desorption gases, and as an adsorbent for target gases at specific temperatures. This paper is critical to the study of MoTe2 gas sensing features and Pd transition metal doping, as well as providing an effective solution for monitoring and treating hazardous gases for power equipment safety and environmental protection. [Display omitted] •Pd–MoTe2 exhibits better adsorption and sensing character over gases compared to isolated MoTe2.•The adsorption energy of Pd–MoTe2 is ranked as follows: NO2 > NO > SO2 > SOF2 > H2S > SO2F2.•Results of recovery time reflect that Pd–MoTe2 can be served as specific hazardous gas detector and adsorbent.