Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts

Abstract

Vanadium containing 3D MOF, MIL-47 displayed excellent synergistic catalysis with alkyl ammonium halides (TBAX) in the room temperature fixation of CO 2 . 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 CO 2 fixation is considerably lowered by about 30–35 kcal compared to the uncatalyzed reactions. © 2019, The Korean Institute of Chemical Engineers.