TI Molecular simulations on CO<sub>2</sub> adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200
AB Carbon dioxide capture and separation is an emerging topic for its tremendous influence on human life. The capture and separation of CO2 from CO2/CH4, CO2/CO and CO2/H-2 mixtures in selected metal-organic frameworks (MOF-177, MOF-180, and MOF-200) and their C-60-impregnated derivatives were explored by grand canonical Monte Carlo simulations. The results indicate that C-60 impregnation in MOFs leads to significant improvement both in CO2 capture capacity and in selectivity of CO2/CH4, CO2/CO, and CO2/H-2 separation at 298 K and low pressure. Especially, C-60@MOF-177 much outperforms C-60@MOF-180 and C-60@MOF-200 for CO2/CH4, CO2/CO, and CO2/H-2 separations.
