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

Authors

Abstract

AbstractIn this study, we investigate the adsorption properties of hydrogen florid (HF) and sulfur trioxide (SO3) on the surface of platinum decorated graphene (PtG) using density functional theory. We found one optimized configuration for HF and two ones for SO3 upon adsorption on the surface of PtG. Our result show significant adsorption on PtG with calculated energy adsorption of −73.6 (−54.2 BSSE) kJ/mol for HF at its only position and −172.4 (−144.8 BSSE) and −62.7 (−53.7 BSSE) kJ/mol for SO3 at its two positions; P1 and P2, respectively), whereas there is weak physisorption of these analytes on pristine graphene (PG). Results of charge analyses reveled interesting net charge transfer; while the direction of charge is from HF to PtG, reverse direction is found for SO3 for its two configurations. To deep understand the concept of adsorption properties, we used orbital analyses including density of states for interaction of mentioned analytes on the surface of PtG.

Keywords

• Decorated graphene
• Gas sensor
• Hydrogen florid
• Pt
• Sulfur trioxide