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 H 2 S, HF and H 2 on penta-PdAs 2 monolayer are deeply studied by means of the density functional theory (DFT). After the capturing of three kind of pollutant gases (H 2 S, HF and H 2 ), 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 H 2 S, HF and H 2 gases, respectively. Which is exposed that H 2 S gas strongly absorbed on penta-PdAs 2 nanosheet. In case of HF (H 2 ) gas adsorbed systems, the obtained charge transfer is + 0.111 e (+ 0.037 e), revealed that the electrons are going to PdAs 2 nanosheet from the HF (H 2 ) molecules. Further, under the non-equilibrium Green’s function (NEGF) theory, the IV response and sensitivity of absorbed H 2 S, HF and H 2 have been discussed. The results demonstrate that the H 2 S molecules on PdAs 2 has suitable adsorption strength and explicit charge transfer compared with other targeted molecules. Hence, our novel findings of H 2 S, HF and H 2 targeted gas sensing on penta-PdAs 2 nanosheet might provide reference-line to design modern gas sensor device at the nano-scale.