First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers

Abstract

In this work, we analyze the Cu-embedding behavior on the PtSe2 monolayer as well as the sensing potential of the Cu-embedded PtSe2 (Cu-PtSe2) monolayer upon CO and HCHO molecules using the first-principles theory. Results suggest that the Cu-substitution is feasible at room temperature with the formation energy (Eform) of 0.80 eV. Besides, the Cu-PtSe2 monolayer behaves chemisorption upon CO molecule with adsorption energy (Ead) of −1.15 eV and physisorption upon HCHO molecule with Ead of −0.61 eV. The DOS distributions indicate the orbital interaction in the gas adsorptions while the frontier molecular orbital theory implies the admirable change in the electrical conductivity of Cu-PtSe2 monolayer upon CO and HCHO sensing. Therefore, the Cu-PtSe2 monolayer has strong potential to be explored as a novel sensing device for their detections, thus evaluating the operation condition of the dry-type transformers.