Adsorption properties of SO2 and O-3 molecules on Pt-decorated graphene: A theoretical study

作者：Rad Ali Shokuhi^*; Zareyee Daryoush

来源：Vacuum, 2016, 130: 113-118.

DOI：10.1016/j.vacuum.2016.05.009

• Surface interaction
• Pt-decorated graphene
• Density functional theory
• O-3
• SO2
• Nanostructure adsorbent

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.

• 出版日期2016-8