Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation
Por:
Paularokiadoss F., Celaya C.A., Olvera-Mancilla J., Christopher Jeyakumar T., Belhocine Y.
Publicada:
1 ene 2024
Ahead of Print:
1 jun 2024
Resumen:
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. © 2024 Elsevier B.V.
Filiaciones:
Paularokiadoss F.:
PG & Research Department of Chemistry, St. Joseph's College of Arts and Science (Autonomous), Tamil Nadu, Cuddalore, India
Celaya C.A.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Carretera Tijuana-Ensenada, B.C., Ensenada, C.P. 22800, Mexico
Olvera-Mancilla J.:
Escuela Nacional Preparatoria, Colegio de Química, Plantel 2 Erasmo Castellanos Quinto, Universidad Nacional Autónoma de México, Ciudad de México, C.P. 08040, Mexico
Christopher Jeyakumar T.:
PG& Research Department of Chemistry, The American College (Autonomous), Tamil Nadu, Madurai, 625002, India
Belhocine Y.:
Department of Process Engineering, Faculty of Technology, University of 20 August 1955, Skikda, 21000, Algeria
Laboratory of Catalysis, Bioprocess and Environment, Department of Process Engineering, Faculty of Technology, University of 20 August 1955, Skikda, 21000, Algeria
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