The significance of metal coordination in imidazole-functionalized metal organic frameworks for carbon dioxide utilization.

The grafting of imidazole species onto coordinatively unsaturated sites within metal organic framework MIL-101(Cr) enables enhanced CO 2 capture in close proximity to catalytic sites. The subsequent combination of CO 2 and epoxide binding sites, as shown through theoretical findings, significantly improves the rate of cyclic carbonate formation, producing a highly active CO 2 utilization catalyst. An array of spectroscopic investigations, in combination with theoretical calculations reveal the nature of the active sites and associated catalytic mechanism which validates the careful design of the hybrid MIL-101(Cr).