Understanding the desulphurization process in an ionic porous aromatic framework

An ionic porous aromatic framework, iPAF-1, was successfully synthesized from a designed monomer with imidazolium functional groups. The iPAF-1 exhibits the highest dibenzothiophene uptake among all reported adsorptive desulphurization adsorbents. The so-called precursor designed synthetic route provides the stoichiometric and homogeneous introduction of desired functional groups into the framework. Molecular dynamics simulation was performed to understand the structure and the desulphurization process within the amorphous iPAF-1. The insight into the key role of the moderate bonding interaction between the adsorbate and the functional groups of iPAF-1 for improved uptake is highlighted in this work.