Experimental nibble for computational chemists: On the construction and <scp>CO₂</scp> capture by different zeolite imidazole ester framework‐8 and ionic

AbstractThe combination of zeolitic imidazolate framework‐8 (ZIF‐8) and ionic liquids (ILs) to create porous ionic liquids (PILs) is highly significant for efficient carbon dioxide (CO2) capture and the advancement of carbon capture, utilization, and storage (CCUS) technologies. To further investigate the CO2 capture characteristics of different PILs, two different‐sized ZIF‐8 structures and two functionalized ILs were prepared. Additionally, the enhancement factor of the reaction process was calculated using the dual‐film theory and mass transfer coefficient. The results demonstrated that the original [PMIm]Cl had low CO2 absorption capacity at ambient temperature and pressure, whereas the functionalized ILs had a maximum CO2 capture capacity of approximately .31 mol/mol, with the 20 wt% concentration of tetraethylene pentamine‐2‐methylimidazole ([TEP][MIm]) exhibiting the highest CO2 capture capacity of around 1.93 mol/mol. The synthesized PILs demonstrated a maximum CO2 capture capacity of approximately 2.22 and 2.16 mol/mol at 20 and 10 wt% ionic concentrations, respectively, with a porous ionic liquid addition of 1.0/100 g. The corresponding enhancement factors were 1.53 and 1.59, respectively. These findings have significant implications for CCUS technology.