Noviyan Darmawan, Yusuf Bramastya Apriliyanto, Andreas Ary Chrisna Jati, Cahyorini Kusumawardani
In this study, we investigated the effect of fluorine substitution on a previously reported diamine-based covalent organic framework (COF), designated as IPB-2H. A new fluorinated analogue namely IPB-2F2 was modeled and its adsorption and permeability characteristics for CO2/N2 gas mixtures were evaluated through computational analysis. Ab initio structural optimization results showed that the reduced pore size of IPB-2F2 compared to IPB-2H was attributed to the larger atomic size and higher electronegativity of fluorine compared to hydrogen atom. Molecular dynamics (MD) simulations demonstrated that IPB-2F2 exhibited lower permeation rates for CO2 and N2 than its non-fluorinated counterpart; indicating that fluorine atoms effectively reduced gas permeation. Adsorption isotherms revealed enhanced adsorption capacities for IPB-2F2, with increased CO2 affinity resulting from strong van der Waals interactions. Selectivity analyses showed that IPB-2F2 preferentially absorbed CO2 over N2, with selectivity values consistently greater than 1. The enhanced gas uptake capacity and hydrophobicity of IPB-2F2 highlighted its potential for industrial applications as a post-combustion CO2 capture material. © 2025, Magister Program of Material Sciences, Graduate School of Sriwijaya University. All rights reserved.
Department of Chemistry, IPB University, Bogor, 16680, Indonesia; Department of Chemistry, The Republic of Indonesia Defense University, Bogor, 16810, Indonesia; Department of Chemistry, Yogyakarta State University, Yogyakarta, 55281, Indonesia
