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The water vapor and trace gas impurities play important roles on CO₂ capture performance using porous materials. We investigated the effects of H₂O, SO₂, and O₂ on CO₂ capture in a series of ZIFs with same SOD topology but different functional groups, such as ZIF-8, ZIF-90, ZIF-Cl, ZIF-NO₂, and SALEM-2 by grand canonical Monte Carlo simulations. The results show that H₂O and SO₂ show a cooperative effect on CO₂ adsorption in ZIF-NO₂ and ZIF-90 containing polar functional groups, which results in enhanced CO₂/N₂ selectivity in presence of H₂O or SO₂. Especially, the presence of H₂O or SO₂ can enhance the CO₂ uptake amounts and the CO₂/N₂ selectivity in ZIF-NO₂ at all H₂O or SO₂ concentration. On the other hand, the presence of H₂O, SO₂ has negligible effect on CO₂ adsorption and CO₂/N₂ separation in ZIF-8, ZIF-Cl, and SALEM-2. The presence of O₂ has no effect on CO₂ capture in all of …