Abstract
The potential of Pt-decorated graphene and Pt-decorated graphene doped with N and S as efficient absorbent and gas sensors for chlorofluorocarbons (CFCs) is examined here using density functional theory (DFT) calculations. Pt-decorated graphene is an incredible material with many applications being investigated because of its amazing properties. We study the structural properties, charge transfer, interaction distance, and orbital hybridization in both pristine and graphene-doped with N and S. We perform extensive electronic investigations that include evaluations of the density of states, frontier molecular orbitals, and non-covalent interactions to gain a deeper knowledge of the interactions of the CFC molecules. Our findings reveal a physisorption interaction between CFC molecules and Pt-decorated graphene, which yields an adsorption energy of −0.50 eV. However, Pt-decorated graphene and Pt-decorated graphene doped with N and S exhibit adsorption energies of −0.70 eV and −0.55 eV, respectively, signifying chemisorption behaviour. It suggests that this material can be used as a CFC gas sensor.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
