DFT Studies of Homogeneous CO2 Coupling Reactions

Project: Research

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In this project, we will use the density functional theory (DFT) computational approach tostudy homolytic catalytic cycloaddition of CO2to epoxides that yields cyclic carbonateproducts. This reaction has attracted attention because of its relevance to the Carbon Captureand Utilization (CCU) technology. So far, an increasing number of homogeneous catalyticsystems for this particular reaction have been developed and reported. Our basic hypothesis inthis proposal is that DFT will contribute to a general understanding of key catalytic factors ofCO2 coupling reactions such as the roles of metal ions, co-catalysts and their counter ions, andthe steric and electronic effects of ligands. The research outcomes obtained in this study willnot only help develop active homogeneous catalysts in a rational manner, but also serve as aguide for the design of various heterogeneous catalytic systems for the reaction. 


Project number7005260
Effective start/end date1/09/19 → …