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For equilibrium-based CO₂ capture, a high CO₂ adsorption amount and working capacity of adsorbents to fulfill different conditions are desired. In this work, we investigated the CO₂ adsorption in four UiO type MOFs comprising N, S, and O heterocyclic ligands. Our grand canonic Monte Carlo (GCMC) simulation results show that the CO₂ adsorption amount in MOFs comprising N (UiO(BPYDC)), S (Zr-BTDC), and O (Zr-BFDC) heterocyclic ligands is higher than that in their parent MOF, UiO-67. The MOFs comprising O-heterocyclic ligand (Zr-BFDC) shows the highest CO₂ adsorption amount, which is 4 times higher than that of UiO-67 at 1 bar. In addition, we also found that by changing the heteroatoms on the ligands, the CO₂ working capacity can be precisely tuned. For post-combustion CO₂ capture, Zr-BFDC shows the highest working capacity due to the relative steepness isotherms. However, for syngas …