Computational study of ZIF-8 analogues with electron donating and withdrawing groups for CO2 adsorption

The imidazolate linkers of Zeolitic Imidazole Framework (ZIF) nanoparticles influence its adsorption of CO2. Grand canonical Monte Carlo simulations by the Sorption module of Material Studio V7.0 was used to simulate the adsorption of CO2 in various ZIF-8 analogues. These analogues, with a series of functional groups (NO2, SH, F, Cl, Br, CH3, OH, NH2, phenyl and H), mainly on the C2 position of the imidazolate linker, were simulated for CO2 adsorption. Strong electron withdrawing groups resulted in an increase of the simulated adsorption of CO2, with NO2 groups causing the highest uptake. It can thus be predicted that ZIFs with electron withdrawing groups will have enhanced CO2 adsorption. [Display omitted] •Imidazolate linkers of Zeolitic Imidazole Framework NPs influence CO2 adsorption.•Adsorption of CO2 in various ZIF-8 analogues are simulated via Monte Carlo.•Analogues, with different functional groups on the C2 position of the imidazolate linker, are simulated for CO2 adsorption..•Strong electron withdrawing groups result in an increase of adsorption of CO2 with NO2 groups causing the highest uptake.•ZIFs with electron withdrawing groups will have enhanced CO2 adsorption.