Dual‐Stabilized Single‐Site Fe(II) for Catalytic Conversion of CO ₂ to Propiolic Acid Under Ambient Condition

ABSTRACT Efficient conversion of carbon dioxide to organics has been a promising outlet for value‐added carbon dioxide consumption. However, most of the catalysts developed for this process currently focus on expensive noble metal catalysts, which severely limits their further evolution and application. Herein, a precisely designed dual‐stabilized single‐site Fe(II) catalytic system is developed through combination of the covalent interaction between the β‐diketiminate ligand and the hyperactive Fe(II) center and the host–guest interaction between the porous matrix and active species, which realized the most efficient production of propiolic acid from CO 2 and terminal alkynes under ambient conditions with stable multiple recycling. The advantages of both homogeneous and heterogeneous catalysts are achieved in a single‐site Fe(II) catalytic system, whose performance surpasses the known noble metal catalysts in terms of yield. Density functional theory model calculations are employed to explore the optimal pathways and mechanisms for the catalytic conversion of CO 2 to propiolic acid over the prepared catalytic platform.