3D porous polymers for selective removal of CO and H storage: experimental and computational studies.

In this article, newly designed 3D porous polymers with tuned porosity were synthesized by the polycondensation of tetrakis (4-aminophenyl) methane with pyrrole to form polymer and with phenazine to form polymer. The polymerization reaction used -formaldehyde as a linker and nitric acid as a catalyst. The newly designed 3D porous polymers showed permanent porosity with a BET surface area of 575 m/g for and 389 m/g for . The structure and thermal stability were investigated by solid C-NMR spectroscopy, Fourier-transform infrared (FT-IR) spectroscopy, and thermogravimetric analysis (TGA). The performance of the synthesized polymers toward CO and H was evaluated, demonstrating adsorption capacities of 1.85 mmol/g and 2.10 mmol/g for CO by and , respectively. The importance of the synthesized polymers lies in their selectivity for CO capture, with CO/N selectivity of 43 and 51 for and , respectively. and polymers showed their capability for hydrogen storage with a capacity of 66 cm/g (0.6 wt%) and 87 cm/g (0.8 wt%), respectively, at 1 bar and 77 K. Molecular dynamics (MD) simulations using the grand canonical Monte Carlo (GCMC) method revealed the presence of considerable microporosity on , making it highly selective to CO. The exceptional removal capabilities, combined with the high thermal stability and microporosity, enable to be a potential material for flue gas purification and hydrogen storage.