Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation

• Published in: Diamond and related materials Vol. 147; p. 111301
• Main Authors: Paularokiadoss, Francisxavier, Celaya, Christian A., Olvera-Mancilla, Jessica, Christopher Jeyakumar, Thayalaraj, Belhocine, Youghourta
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2024
• Subjects: Adsorption; CFC molecules; DFT; Electronic properties; Graphene; Pt decorated; Electronic properties; DFT; Adsorption; Graphene; CFC molecules; Pt decorated
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2024.111301

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. [Display omitted] •Pt-decorated graphene enhances CFC gas adsorption.•DFT predicts chemisorption on Pt-doped graphene.•Chemisorption observed when N and S-doped graphene.•Pt-graphene composites promise efficient CFC sensors.•TD-DFT shows optical changes in doped graphene.