▎ 摘　　要

In this study we investigated on the structure, adsorption, electronic states, and charge transfer of ozone (O-3) and sulfur dioxide (SO2) molecules on the surface of Pt-decorated graphene (PtG) using density functional theory (DFF). Upon adsorption on PtG, we found there are one and two relaxed configurations for SO2 and O-3 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 O-3 at its two configurations; 1 and 2, respectively, so we suggest the potential of PtG as a good adsorbent/sensor for O-3 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. (C) 2016 Elsevier Ltd. All rights reserved.