Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study

Graphical abstract: - Highlights: • Introduction Pt in decoration with graphene significantly enhances the adsorption of NO. • Higher orbital hybridizing of NO on Pt-decorated graphene than pristine graphene is found. • Pt-decorated graphene is capable to be a new adsorbent/sensor for detection of NO. - Abstract: We used density functional theory calculations (DFT) to search the potential of pristine as well as Pt-decorated graphene sheets as adsorbent/gas sensors for NO by considering the electronic properties of NO on these two surfaces. We found much higher adsorption energy, higher charge transfer, lower connecting distance, and higher orbital hybridizing of NO gas molecule on Pt-decorated graphene than pristine graphene. We used orbital analysis including density of states as well as frontier molecular orbital study for NO-surface systems because of more understanding of the kind of interaction. Our results reveal physisorption of NO on pristine graphene with adsorption energy of −24 kJ mol⁻¹while in contrast much higher adsorption energy of −199 kJ mol⁻¹ is achieved upon adsorption of NO on Pt-decorated graphene which is in the range of chemisorption.