First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

[Image: see text] ZnO monolayers with desirable n-type semiconducting properties are full of potential for sensing applications. In this work, we investigate using first-principles theory the adsorption and sensing behaviors of Pd-doped ZnO (Pd-ZnO) monolayers with two typical dissolved gases, namely, H(2) and C(2)H(2), to explore their sensing use for dissolved gas analysis in transformer oil. For Pd doping on the pristine ZnO monolayer, the T(O) site is identified as the most stable configuration with an E(b) of −1.44 eV. For the adsorption of H(2) and C(2)H(2), chemisorption is determined given the large adsorption energy (E(ad)) and formation of new bonds. Analyses of the charge density difference and density of state provide evidence of the strong binding force of Pd–H and Pd–C bonds, while band structure analysis provides the sensing mechanism of the Pd-ZnO monolayer as a resistance-type sensor for H(2) and C(2)H(2) detection with high electrical responses. Also, analysis of the work function (WF) provides the possibility of selective detection of H(2) and C(2)H(2) using a Pd-ZnO monolayer-based field-effect transistor sensor given the opposite changing trend of the WF after their adsorption. Our work may broaden the application of ZnO-based gas sensors for application in the field of electrical engineering.