Abstract
Using the first-principles theory, this work purposes Zr-doped PtSe2 (Zr-PtSe2) monolayer as a potential sensing material upon two typical dissolved gases (C2H2 and C2H4), in order to evaluate the operation status of the oil-immersed transformers. Zr-doping on the pristine PtSe2 monolayer is firstly analyzed, yielding the formation energy of −3.12 eV. The Zr-PtSe2 monolayer conducts chemisorption upon C2H2 and C2H4 with the adsorption energy of −1.40 and −1.02 eV, respectively. The electronic property analysis of the gas adsorbed systems reveal the much higher sensing response upon C2H2 molecule, and the recovery property analysis uncovers the reusability for the purposed material. Moreover, the work function is also analyzed to explore the sensing potential of Zr-PtSe2 monolayer based on its change after gas adsorption. The findings pave the way to explore the PtSe2-based material as gas sensors, providing informative guidance for gas sensing material exploration in the electrical engineering.
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