DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

In this study, we investigate the adsorptionproperties of hydrogen florid (HF) and sulfur trioxide (SO(3))on the surface of platinum decorated graphene (PtG) usingdensity functional theory. We found one optimized configurationfor HF and two ones for SO(3) upon adsorption onthe surface of PtG. Our result show significant adsorptionon PtG with calculated energy adsorption of -73.6 (-54.2BSSE) kJ/mol for HF at its only position and -172.4(-144.8 BSSE) and -62.7 (-53.7 BSSE) kJ/mol for SO(3)at its two positions; P1 and P2, respectively), whereas thereis weak physisorption of these analytes on pristine graphene(PG). Results of charge analyses reveled interestingnet charge transfer; while the direction of charge is fromHF to PtG, reverse direction is found for SO(3) for its twoconfigurations. To deep understand the concept ofadsorption properties, we used orbital analyses includingdensity of states for interaction of mentioned analytes onthe surface of PtG.