| 초록 |
The carbon dioxide (CO2), occupying most of the greenhouse gases, continues to be reduced according to international treaties. One of the methods to remove CO2 is producing cyclic carbonates using epoxides and CO2 as reactants. But this reaction inherently needs the use of catalysts because it has a significantly high activation barrier (55~59 kcal/mol). Meanwhile, the computational chemistry has been applied to explain experimental results mechanistically. We thus introduce the molecular modeling methodology to suggest the most probable reaction pathways for several catalytic CO2 fixations with epoxides and support their experimental results. Among the catalysts, we have chosen zeolitic imidazolate framework (ZIF)-90, polystyrene-supported quaternized ammonium salt, KI/KI-glycine, and dimethylethanolamine (DMEA) to provide their catalytic activities with mechanistic explanation. The approach in this study is very general to be used in other various chemical processes. |
