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Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
- Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
- Kuruppathparambil, Roshith Roshan; Babu, Robin; Jeong, Hochan; Jang, Yun Hee; Lee, Mi Hye; Park, Dae-Won
- DGIST Authors
- Jang, Yun Hee
- Issue Date
- Korean Journal of Chemical Engineering, 36(5), 643-649
- Article Type
- Author Keywords
- DFT; MIL-47/TBAB; CO2; Epoxide; Cyclic Carbonate
- MICROWAVE-ASSISTED SYNTHESIS; CHEMICAL FIXATION; STYRENE CARBONATE; CYCLOADDITION; DIOXIDE; CONVERSION; TRANSFORMATION; EPOXIDES; METAL-ORGANIC FRAMEWORK; EFFICIENT HETEROGENEOUS CATALYST
- 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.
- Related Researcher
Jang, Yun Hee
CMMM Lab(Curious Minds Molecular Modeling Laboratory)
Multiscale molecular modeling (quantum mechanics calculation; molecular dynamics simulation) : Supercomputer-assisted molecular-level understanding of materials and their chemistry; which leads to rational design of high-performance organic-inorganic-hybrid materials for clean and renewable energy as well as low-energy-consumption electronic devices
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- Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles
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