Detection of H2S, HF and H2 pollutant gases on the surface of penta-PdAs2 monolayer using DFT approach

Abstract

In this research, the adsorption of targeted noxious gases like H₂S, HF and H₂ on penta-PdAs₂ monolayer are deeply studied by means of the density functional theory (DFT). After the capturing of three kind of pollutant gases (H₂S, HF and H₂), it is observed that, the electronic properties are slightly affected from the pristine one. In all cases, the physisorption interaction found with adsorption energy of - 0.49, - 0.39 and - 0.16 eV for H₂S, HF and H₂ gases, respectively. Which is exposed that H₂S gas strongly absorbed on penta-PdAs₂ nanosheet. In case of HF (H₂) gas adsorbed systems, the obtained charge transfer is + 0.111 e (+ 0.037 e), revealed that the electrons are going to PdAs₂ nanosheet from the HF (H₂) molecules. Further, under the non-equilibrium Green's function (NEGF) theory, the IV response and sensitivity of absorbed H₂S, HF and H₂ have been discussed. The results demonstrate that the H₂S molecules on PdAs₂ has suitable adsorption strength and explicit charge transfer compared with other targeted molecules. Hence, our novel findings of H₂S, HF and H₂ targeted gas sensing on penta-PdAs₂ nanosheet might provide reference-line to design modern gas sensor device at the nano-scale.