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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… Click to show full abstract
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.
Journal Title: Korean Journal of Chemical Engineering
Year Published: 2019
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