Study on Pd-MoTe2 monolayer for adsorption and sensing of air decomposition products in air-insulated switchgear.

[Display omitted] • Pd atom tends to dope in the T Mo site of a MoTe 2 monolayer and the energy band gap of the doped monolayer decreases. • Both NO 2 and CO are able to stably and efficiently adsorbed on the Pd-MoTe 2 monolayer. The Pd-MoTe 2 monolayer exhibits better CO adsorption performance compared to NO 2. However, the decrease in resistance value of Pd-MoTe 2 monolayer is more significant after absorbing NO 2 than CO gas. • Pd-MoTe 2 monolayer shows promise as a resistive gas sensor. Detecting characteristic decomposition components has become a popular method for assessing the operational stability of air-insulated switchgear. This paper investigates the adsorption and sensing properties of a Pd-modified MoTe2 (Pd-MoTe2) for two common defective gases, namely, NO2 and CO, in air-insulated switchgear and employs the first-principles density functional theory (DFT) to conduct the analysis. According to the findings, Pd has a preference for doping in the TMo site on the MoTe2 monolayer, with a binding energy (Eb) of −2.240 eV. The Pd-MoTe2 monolayer exhibits effective adsorption of NO2 and CO, with both molecules chemisorbed. The adsorption energies (Ead) for NO2 and CO are −1.307 eV and −1.550 eV, respectively. Furthermore, there is an evident reduction of the band gap for the Pd-MoTe2 upon adsorbing NO2, decreasing the resistance value. In short, the Pd-MoTe2 monolayer has shown great promise as a gas sensor, laying the groundwork for improving power system stability. [ABSTRACT FROM AUTHOR]