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Metal organic frameworks (MOFs) are one kind of promising porous materials for CO₂ capture and separation. In this work, the chelation of the first‐row transition metals (from Sc to Zn) into MOFs was proposed to enhance its CO₂ adsorption capacity. The adsorption mechanisms and adsorption capacities of CO₂ in the chelated MOFs were explored by using quantum mechanical calculation and QM‐based grand canonical Monte Carlo simulations. The results show that the chelation of transition metals can significantly improve the adsorption capacity of CO₂ in MOFs, especially at low pressure. Among the first row transition metals, the chelation of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) gives higher binding energies than other transition metals. The chelation of Mn(II) into MOFs shows the highest uptake amount at low pressure. The CO₂ uptake amounts in UiO(bpydc)‐MnCl₂ and BPV‐MOF‐MnCl₂ are about …