Department of Energy Science and Engineering
CMMM Lab(Curious Minds Molecular Modeling Laboratory)
1. Journal Articles
Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
- Title
- Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
- Author(s)
- Kuruppathparambil, Roshith Roshan ; Babu, Robin ; Jeong, Hochan ; Jang, Yun Hee ; Lee, Mi Hye ; Park, Dae-Won
- DGIST Authors
- Jang, Yun Hee
- Issued Date
- 2019-05
- Type
- Article
- Article Type
- Article
- Author Keywords
- DFT ; MIL-47/TBAB ; CO2 ; Epoxide ; Cyclic Carbonate
- Keywords
- MICROWAVE-ASSISTED SYNTHESIS ; CHEMICAL FIXATION ; STYRENE CARBONATE ; CYCLOADDITION ; DIOXIDE ; CONVERSION ; TRANSFORMATION ; EPOXIDES ; METAL-ORGANIC FRAMEWORK ; EFFICIENT HETEROGENEOUS CATALYST
- ISSN
- 0256-1115
- 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.
- Publisher
- 한국화학공학회
- Related Researcher
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Jang, Yun Hee
- Research Interests 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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