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The CO₂ adsorption performance of most adsorbents were inhibited by water vapor which is a ubiquitous component of flue gas. It is critical to find an adsorbent with long-term stability in the presence of water vapor. In this study, both theoretical and experimental study were carried out to investigate the CO₂ capture capacity in humid flue gas of PEI impregnated ZIF-8. Grand canonical Monte Carlo (GCMC) simulation was performed to calculate the co-adsorption of CO₂ and H₂O on ZIF-8-PEI. The simulation result indicates that water vapor has no negative impact on CO₂ adsorption of ZIF-8-PEI. Then, ZIF-8 with different PEI weight was synthesized and characterized. It is found that ZIF-8 with 30 wt.% PEI not only shows the highest CO₂ uptake of 1.4 mmol/g in dry condition but also exhibits excellent CO₂/N₂ separation performance. More important is that the adsorption capacity of ZIF-8-PEI30% was improved to 1 …