Ni-Dispersed PdS2 Monolayer as a Potential Sensing Material for Dissolved Gas Analysis in Electrical Transformers: A First-Principles Study.

To perform the dissolved gas analysis in transformer oil, in this work, we propose the Ni-dispersed PdS2 (Ni-PdS2) monolayer as a promising sensing material for three typical dissolved gases H2, CO, and C2H2. For the Ni-dispersing process, we find that Ni atoms can be chemically stably adsorbed on the PdS2 surface with a binding energy of -4.11 eV. For gas adsorption systems, it is found that the Ni-PdS2 monolayer allows the physisorption of H2 molecules and the chemisorption of CO and C2H2 molecules. Besides, the analysis of electronic properties of the Ni-PdS2/gas system reveals its potential as a resistance-type H2 or C2H2 sensor with sensing responses of -40.9 and 261.5%, separately, and the WF analysis indicates its low potential as a WF-based gas sensor for the three gases. These findings indicate the Ni-dispersed behavior on the PdS2 surface and the gas-sensing potential of the Ni-PdS2 monolayer, which we expect can facilitate more investigations about PdS2-based materials for applications in gas adsorptions and sensing in some other fields.