Exploring the Catalytic Potential of ZIF-90: Solventless and Co-Catalyst-Free Synthesis of Propylene Carbonate from Propylene Oxide and CO2

Abstract Reported is the application of ZIF‐90, which is a highly porous zeolitic imidazolate framework, as a novel catalyst for the cycloaddition of propylene oxide (PO) with CO 2 in the absence of co‐catalysts and solvents under moderate reaction conditions. The effects of various reaction parameters were investigated. The activity of ZIF‐90 was compared with that of various metal–organic‐framework (MOF)‐based catalysts for the cycloaddition of PO with CO 2 . Density functional theory calculations elucidated the role of ZIF‐90 in creating a favorable environment for the PO–CO 2 cycloaddition reaction. A reaction mechanism for the ZIF‐90‐catalyzed PO–CO 2 cycloaddition on the basis of DFT calculations is proposed and the regeneration of ZIF‐90 is discussed.