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

Abstract In this study we investigated on the structure, adsorption, electronic states, and charge transfer of ozone (O 3 ) and sulfur dioxide (SO 2 ) 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 SO 2 and O 3 molecules, respectively. The values of adsorption energy were calculated to be −82.0 kJ/mol for SO 2 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.

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