DFT study of Pd-doped ZrCl: a promising solution for dissolved gas molecule analysis in transformer oil.

The application of 2D materials for detecting dissolved gas molecules is essential for identifying faults in oil-immersed transformers. This study investigates the adsorption properties of ZrCl monolayer (ML) and Pd-doped ZrCl ML with six gas molecules (CO, CO, CH, CH, CH, CH) in transformer oil using the density functional approach. The adsorption behaviour was analysed by calculating and comparing the structures, charge transfer and adsorption energies. Additionally, the chemical interaction and electronic properties of gas molecules on ZrCl/Pd-ZrCl ML are examined through PDOS (projected density of states), band structure, recovery time and work function. The pristine ZrCl ML has a weak interaction for all six gas molecules, whereas Pd doping on ZrCl ML has considerably increased the adsorption strength for CH, CO and CH gases. The results presented in this paper offer a theoretical framework for utilizing Pd-ZrCl ML in monitoring transformer performance and gas detection.