The CO2 cycloaddition with epoxides is one of the potential routes to convert a waste product to more value-added products. In this work, M06-L functional has been employed to study the structure and electronic properties of complexes along the catalytic process in monovalent-exchanged zeolites. For the FAU zeolite, it was found that more Lewis acid character of Au(I) in FAU zeolite makes Au(I) slightly more active than Cu(I)- and Ag(I)-FAU zeolites. As compared to the catalytic performance of Cu(II)-FAU zeolite (J. Mol. Graph. Model. 2022, 117, 108321), these monovalent cations are still inappropriate catalysts for this reaction. In channel-typed zeolites as BEA and ZSM-5 zeolites, Au(I) is in the form of the bidentate complex. The host-guest complementarity in the ZSM-5 framework makes the Au(I) more catalytic active than the Au(I) in the FAU framework due mainly to the greater stabilization of the transition state of CO2 cycloaddition. The catalytic performance of Au(I) in zeolites is in the order ZSM-5 (Ea = 25.8 kcal/mol) > BEA (Ea = 28.1 kcal/mol) > FAU (Ea = 34.1 kcal/mol). This study can enhance the understanding of the catalytic monovalent coinage cations and the effects of zeolite frameworks on CO2 cycloaddition reaction with ethylene epoxide.

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