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Issue
Korean Journal of Chemical Engineering,
Vol.36, No.5, 643-649, 2019
Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
Kuruppathparambil RR, Babu R, Jeong HC, Jang YH, Lee MH, Park DW
Vanadium containing 3D MOF, MIL-47 displayed excellent synergistic catalysis with alkyl ammonium halides (TBAX) in the room temperature fixation of CO2. Theoretical intrinsic-reaction-coordinate calculations were performed at the level of M06/LACVP**++ implemented in Jaguar v8.5 software to ascertain the mechanistic pathways of catalysis. A homogeneous complex of vanadium, vanadium acetyl acetonato [VO(acac)2], was used as a model system to investigate the mechanism behind the synergistic activity of the MIL-47/TBAX, which indeed shows that the activation energy of the CO2 fixation is considerably lowered by about 30-35 kcal compared to the uncatalyzed reactions.
Keywords: DFT; MIL-47/TBAB; CO2; Epoxide; Cyclic Carbonate
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