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Metal organic frameworks (MOFs) represent a new kind of porous solid and have shown promising potential for carbon dioxide (CO₂) capture and separation. In this work, grand canonical Monte Carlo simulations were performed to explore lithium alkoxide functionalization for improving CO₂ adsorption capacity in HKUST-1, MOF-143, and MOF-399. The results show that lithium alkoxide functionalization remarkably improves the CO₂ uptake ability in all three kinds of MOFs at 298 K, especially at the low-pressure range. The CO₂ uptake amount in lithium-functionalized HKUST-1 increased more than 1700% compared with its unfunctionalized form at 1 kPa. Furthermore, the extension of organic linkers leads to lower CO₂ adsorption capacity at the low-pressure range due to the lower isosteric heat, but higher CO₂ adsorption capacity at the high-pressure range resulting from the increase of total free volume …