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Carbon capture and utilization is a strategy to reduce CO2 emissions by utilizing them to synthesize fine chemicals. Mg-MOF-74 exhibits exceptional CO2 adsorption capacity and functions as a catalyst in styrene carbonate synthesis from CO2 and styrene oxide. We examined the structural properties and energetics of styrene carbonate synthesis in Mg-MOF-74 at the third-order density-functional tight-binding level. A novel reaction mechanism via the formation of a seven-membered ring intermediate was found to exhibit a lower Gibbs activation energy than the previously proposed mechanism. [ABSTRACT FROM AUTHOR]