Detection of H(2)S, HF and H(2) pollutant gases on the surface of penta-PdAs(2) monolayer using DFT approach

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.