Density-functional tight-binding molecular dynamics study on fixation reaction of CO₂ to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework

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.