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

SUBMITTER: Raval D 

PROVIDER: S-EPMC9839685 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature