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Synthesis, characterization, and gas (SO2, CO2, NO2, CH4, CO, NO, and N2) adsorption properties of the CTF-1 covalent triazine framework-based porous polymer: experimental and DFT studies

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Abstract

In this study, a covalent-triazine framework (i.e., CTF-1) was synthesized through the ionothermal cyclotrimerization method utilizing 1,4-dicyanobenzene (DCB) as the monomer and molten ZnCl2 as both the solvent and Lewis acid catalyst at 400 ℃. The obtained microporous crystalline material was systematically characterized by employing Fourier-transform infrared (FT-IR) spectroscopy, powder X-ray diffraction (PXRD), N2 adsorption–desorption isotherms (BET-NLDFT surface area-pore size measurements), X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM), solid-state 13C NMR spectroscopy, elemental analysis (EA), and thermogravimetric analysis (TGA). The adsorption equilibrium and kinetic data for SO2, CO2, NO2, CH4, CO, NO, and N2 gases onto the surfaces of CTF-1 were volumetrically measured at 25 and 35 ℃ and gas pressures of up to 1 bar. To systematically realize the gas adsorption characteristics of CTF-1, various isotherm models, including the Langmuir, Sips, and Toth models, were employed to correlate the experimental adsorption isotherms. Besides, different kinetic models such as pseudo-first-order (PFO), pseudo-second-order (PSO), and fractal-like pseudo-first-order (FL-PFO) models were applied to analyze the experimental adsorption kinetic data. In the meantime, to further investigate the adsorption mechanism of gases upon the CTF-1 surface, density-functional theory (DFT) calculations were performed at ωB97XD level of theory.

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Authors and Affiliations

  1. Department of Chemical and Materials Engineering, Concordia University, 7141 Sherbrooke Street West, Montréal, QC, H4B 1R6, Canada

    Sina Pourebrahimi

  2. Research and Development Division, Pad Jam Polymer Development Company (PJPC) and Department of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran

    Majid Pirooz

  3. Department of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, Iran

    Mohammad Kazemeini

  4. Chemical Engineering Department, Islamic Azad University, South Tehran Branch, Tehran, Iran

    Leila Vafajoo

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SP: conceptualization, methodology, supervision, writing the first draft, review and editing the final draft MP: investigation, resources, methodology MK: supervision, review and editing the final draft LV: supervision, review and editing the final draft.

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Pourebrahimi, S., Pirooz, M., Kazemeini, M. et al. Synthesis, characterization, and gas (SO2, CO2, NO2, CH4, CO, NO, and N2) adsorption properties of the CTF-1 covalent triazine framework-based porous polymer: experimental and DFT studies. J Porous Mater 31, 643–657 (2024). https://doi.org/10.1007/s10934-023-01538-9

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