A DFT Study on Sensing Performance of H2S and NO2 Gas Molecules on 2D Pentagonal PdSe2

Abstract

The sensing and adsorption properties of H2S and NO2 on 2D PdSe2 are investigated using density functional theory in this paper. The charge transfer, adsorption energy, density of states and band structure of H2S and NO2 gas molecules on a PdSe2 monolayer were computed to investigate their adsorption behaviour. The H2S and NO2 molecules have been found to interact with the surface of PdSe2 monolayer via a high adsorption energy. The indirect bandgap of pristine PdSe2 is 0.52 eV, which decreases to 0.37 eV and 0.25 eV for H2S and NO2, respectively. After the adsorption of H2S and NO2 gas molecules, a significant shift in high peak DOS and electron density of the PdSe2 monolayer was observed according to electron difference density.