Exploring the adsorption properties of PTFE-decorated and metal doped covalent organic frameworks for environmental cleanup: A computational outlook

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-25 DOI:10.1016/j.comptc.2025.115202

Bassey E. Inah , N. Favour Azogor , Hannah Tom Akpan , Okereke E. Levi , Destiny Charlie , Adebayo P. Adeleye

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Abstract

This study explores the adsorption behavior of poly-tetra-fluoro-ethylene (PTFE)-decorated and metal (Fe, Li)-doped covalent organic framework (COF) surfaces for environmental remediation, specifically targeting crude oil components (benzene, ethylbenzene, toluene, and xylene). Using Density Functional Theory (DFT) calculations, key electronic properties such as Frontier Molecular Orbital (FMO) parameters, Natural Bond Orbital (NBO) analysis, Density of States (DOS), adsorption energies, and charge transfer mechanisms were evaluated. Results indicate that PTFE decoration promotes moderate physisorption, with band gaps ranging from 0.1 eV to 5.5 eV. Notably, PTFE-COF exhibits a narrow energy gap of 0.146 eV, with minimal change upon interaction with benzene (0.147 eV). However, xylene and toluene interactions increase the energy gap to 0.432 eV and 0.883 eV, respectively. Metal doping significantly alters adsorption behavior; Fe doping enhances chemisorption, while Li doping has a mixed effect, increasing the band gap in some cases (e.g., Ethylbenzene_Li@PTFE-COF at 5.5 eV). Adsorption energies range from 0.00265 MeV to 0.00274 MeV, indicating interactions between weak chemisorption and moderate physisorption. Reduced density gradient (RDG) analysis reveals a combination of van der Waals and steric repulsive interactions, particularly around boron‑oxygen sites. Charge transfer analysis confirms efficient electron redistribution, while dipole moment and current density evaluations highlight Toluene_PTFE-COF as exhibiting the highest sensitivity (−3.49 × 10¹³ A/m²) among the studied systems. These findings offer valuable insights into the design of COF-based materials for oil spill cleanup and wastewater treatment. The novelty of this work lies in its dual modification approach—PTFE decoration for hydrophobicity and metal doping for enhanced adsorption—demonstrating a tunable strategy for optimizing COF surfaces in environmental applications.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.