Insights into the BPO4-Driven Catalytic Mechanism for the Formation of Cyclic Carbonates from CO2 and Epoxides

摘要

The growing concern about climate change has aroused great interest in the scientific community to carry out a large number of investigations pointing to find new strategies of using the carbon dioxide (CO2) to produce useful and harmless mole- cules. A computational study on the catalytic fixation of CO2 to epoxides with the aim of obtaining cyclic carbonates is presented in this article. The boron phosphate (BPO4) and some halides have been used as the catalyst and co-catalysts, respectively. The reaction mechanisms have been rationalized based on density functional theory (DFT) energies and the polarizable continuum model (PCM) to simulate the effect of different solvents. This study provides a deeper understanding on the BPO4 catalyst and its role on conversion of CO2 into cyclic carbonates by exploring the topography of the potential energy surfaces and analyzing the geometrical and electronic structures of the relevant stationary points along different reaction pathways. In addition, a solvent effect comparison was made between n-hexanol, Et2O and 2-butanol.