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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
Authors
Kuruppathparambil, Roshith RoshanBabu, RobinJeong, HochanJang, Yun HeeLee, Mi HyePark, Dae-Won
DGIST Authors
Jang, Yun Hee
Issue Date
2019-05
Citation
Korean Journal of Chemical Engineering, 36(5), 643-649
Type
Article
Article Type
Article
Author Keywords
DFTMIL-47/TBABCO2EpoxideCyclic Carbonate
Keywords
MICROWAVE-ASSISTED SYNTHESISCHEMICAL FIXATIONSTYRENE CARBONATECYCLOADDITIONDIOXIDECONVERSIONTRANSFORMATIONEPOXIDESMETAL-ORGANIC FRAMEWORKEFFICIENT 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.
URI
http://hdl.handle.net/20.500.11750/9852
DOI
10.1007/s11814-019-0255-5
Publisher
한국화학공학회
Related Researcher
  • Author Jang, Yun Hee CMMM Lab(Curious Minds Molecular Modeling Laboratory)
  • 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
Files:
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Collection:
Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles


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