Ma D.Cheng Z.Yuan Y.Chaemchuen S.Mahidol University2024-05-112024-05-112024-07-01Microporous and Mesoporous Materials Vol.375 (2024)13871811https://repository.li.mahidol.ac.th/handle/123456789/98305The heterometal functionalization on zeolitic-imidazole frameworks (ZIFs) is a strategy to modify properties over the homometal ZIFs. A green strategy for simultaneously functionalized iron atoms during the crystal formation of ZIF-67 (Fe@ZIF-67) through the solid-solid thermal (SST) method is newly developed. The single-step process and absent solvent conditions are beneficial advantages of this SST method over the early reported synthetic methods. The results show that the iron is well-dispersed and homogeneously coordinated in the structure of Fe@ZIF-67. Moreover, the optimal iron-functionalized ZIF-67 (20Fe@ZIF-67) significantly enhances the catalytic performance of CO2 cycloaddition epoxide by 2.3 times compared to pristine ZIF-67 under mild reaction conditions. The DFT calculation reveals that the iron atom induces the unsaturated sites or defect structure on the Fe@ZIF-67 catalyst, providing more reactive sites for the catalytic activity of the reaction.Materials ScienceChemistryPhysics and AstronomyEngineeringArticleSCOPUS10.1016/j.micromeso.2024.1131612-s2.0-85192162621