Carbon capture from flue gas and natural gas offers a green path to construct a net-zero emissions economic system. Selective adsorption-based gas separation by employing metal-organic frameworks (MOFs) is regarded as a promising technology due to the advantages of simple processing, easy regeneration and high efficiency. We synthesized two Zirconium MOFs (UiO-66 and UiO-66-NH2) nanocrystals for selective capture and further removal of CO2 from flue gas and natural gas. In particular, UiO-66-NH2 nanocrystals have a smaller grain size, a large amount of defects, and pending –NH2 groups inside their pores which display effective CO2 selective adsorption abilities over CH4 and N2 with the theoretical separation factors of 20 and 7. This breakthrough experiment further verified the selective adsorption-based separation process of natural gas and flue gas. In one further step, we used the Monte Carlo simulation to investigate the optimized adsorption sites and energy of CO2, N2 and CH4 molecules in the gas mixture. The significantly large adsorption energy of CO2 (0.32 eV) over N2 (0.19 eV) and N2 (0.2 eV) may help us to reveal the selective adsorption mechanism.
Data-driven design of metal–organic frameworks for wet flue gas CO2 capture