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

Abstract

AbstractIn this research, the adsorption of targeted noxious gases like H2S, HF and H2on penta-PdAs2monolayer 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 H2gases, respectively. Which is exposed that H2S gas strongly absorbed on penta-PdAs2nanosheet. 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 PdAs2nanosheet 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 H2have been discussed. The results demonstrate that the H2S molecules on PdAs2has suitable adsorption strength and explicit charge transfer compared with other targeted molecules. Hence, our novel findings of H2S, HF and H2targeted gas sensing on penta-PdAs2nanosheet might provide reference-line to design modern gas sensor device at the nano-scale.