Adsorption properties of SO2 and O3 molecules on Pt-decorated graphene: A theoretical study

In this study we investigated on the structure, adsorption, electronic states, and charge transfer of ozone (O3) and sulfur dioxide (SO2) molecules on the surface of Pt-decorated graphene (PtG) using density functional theory (DFT). Upon adsorption on PtG, we found there are one and two relaxed configurations for SO2 and O3 molecules, respectively. The values of adsorption energy were calculated to be −82.0 kJ/mol for SO2 at its only configuration, and −152.7 and −138.9 kJ/mol for O3 at its two configurations; 1 and 2, respectively, so we suggest the potential of PtG as a good adsorbent/sensor for O3 molecule. We used charge and orbital analyses including density of states as well as frontier molecular orbital for all analyte-PtG systems to deep understand their interaction.