Unraveling the role of fullerene encapsulation driven CO2 capture in square pillared Bio-HOF under humid condition by advanced molecular simulation

Abstract

Despite several interesting adsorbent materials, it is difficult to capture CO2 from point sources in industrial settings without removing humidity. Herein, we investigated the detailed adsorption of CO2 in the presence of humidity for a specifically designed material, which is known as Bio-Hydrogen bonded Organic Framework (Bio-HOFs). Specifically, the designed Bio-HOFs are made up of purine bases as organic ligands, supported with SiF6 pillar and connected via intermolecular hydrogen bonds. The strength of H-bonds in Bio-HOFs is screened with the aid of electron density measurement (Atom in Molecule) of optimized structure from advanced Density Functional Theory (DFT). Subsequently, Grand canonical Monte Carlo (GCMC) simulation was employed to estimate the CO2 uptake of Bio-HOFs and performed co-adsorptions in the presence of humidity at 298 K. Further, novel HOFs are envisaged by incorporating C60 fullerene to enhance zig-zag channels in Bio-HOFs. The resulting Bio-HOF@C60 further exhibits anomalous selectivity with higher values of screening parameters. In addition, the impact of the insertion of C60 fullerene in Bio-HOFs on the uptake of CO2 and the exceptional retention span of CO2 over N2 in SIFSIX-Cu-Adenine@C60 in the presence of humidity are highlighted.