Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Babu, Robin | - |
dc.contributor.author | Roshan, Roshith | - |
dc.contributor.author | Gim, Yeongrok | - |
dc.contributor.author | Jang, Yun Hee | - |
dc.contributor.author | Kurisingal, Jintu Francis | - |
dc.contributor.author | Kim, Dong Woo | - |
dc.contributor.author | Park, Dae-Won | - |
dc.date.available | 2017-09-11T09:27:49Z | - |
dc.date.created | 2017-09-11 | - |
dc.date.issued | 2017-08 | - |
dc.identifier.issn | 2050-7488 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/4443 | - |
dc.description.abstract | The correlation between dimensionality and active sites on deciding the catalytic performance of an MOF catalyst in CO2-epoxide cycloaddition reactions has been studied. Seven In(iii) based MOFs built from carboxylic and N-donor ligands possessing different dimensionalities and distinct coordination environments were chosen as solid acid catalysts for this study. The origin of the catalytic activity of an In3+/TBAB bifunctional system in a CO2-PO reaction was studied in detail by performing density functional theory (DFT) calculations at the M06/LACVP∗∗++ level. The energy barrier of the propylene oxide ring opening in the presence of In3+/Br- is 11.5 kcal mol-1, which is significantly lower than those of un-catalyzed (55-63 kcal mol-1) and Br--catalyzed (19.5 kcal mol-1) reactions, which confirms the importance of the In3+/Br- binary catalytic system in the CO2-epoxide cycloaddition reactions. The one-dimensional (1D) MOF with unsaturated metal centers exhibited higher catalytic activity (PO conversion: 91%, temperature: 50 °C, and time: 12 h) than the two- and three-dimensional MOFs. The roles of dimensionality and unsaturated metal centers in cycloaddition reactions were explained on the basis of the results of activity testing and structural investigations. In addition, a plausible reaction mechanism for the catalytic activity of the 1D MOF was proposed with reference to our structure-density functional theory correlations. © 2017 The Royal Society of Chemistry. | - |
dc.language | English | - |
dc.publisher | Royal Society of Chemistry | - |
dc.title | Inverse relationship of dimensionality and catalytic activity in CO2 transformation: a systematic investigation by comparing multidimensional metal-organic frameworks | - |
dc.type | Article | - |
dc.identifier.doi | 10.1039/c7ta04004k | - |
dc.identifier.scopusid | 2-s2.0-85026745412 | - |
dc.identifier.bibliographicCitation | Journal of Materials Chemistry A, v.5, no.30, pp.15961 - 15969 | - |
dc.description.isOpenAccess | FALSE | - |
dc.subject.keywordPlus | Carbon Dioxide | - |
dc.subject.keywordPlus | Catalysis | - |
dc.subject.keywordPlus | Catalyst Activity | - |
dc.subject.keywordPlus | Catalysts | - |
dc.subject.keywordPlus | Catalytic Performance | - |
dc.subject.keywordPlus | Chemical Fixation | - |
dc.subject.keywordPlus | Conversion | - |
dc.subject.keywordPlus | Coordination Environment | - |
dc.subject.keywordPlus | Crystalline Materials | - |
dc.subject.keywordPlus | Cyclic Carbonate Synthesis | - |
dc.subject.keywordPlus | Cycloaddition | - |
dc.subject.keywordPlus | Cycloaddition Reaction | - |
dc.subject.keywordPlus | Density Functional Theory | - |
dc.subject.keywordPlus | Dioxide Capture | - |
dc.subject.keywordPlus | Epoxides | - |
dc.subject.keywordPlus | Highly Efficient | - |
dc.subject.keywordPlus | Indium | - |
dc.subject.keywordPlus | Inverse Relationship | - |
dc.subject.keywordPlus | Metal Organic Framework (MOF) | - |
dc.subject.keywordPlus | Metal Testing | - |
dc.subject.keywordPlus | Organometallics | - |
dc.subject.keywordPlus | Photocatalyst | - |
dc.subject.keywordPlus | Propylene Oxide | - |
dc.subject.keywordPlus | Reduction | - |
dc.subject.keywordPlus | Solid Acid Catalysts | - |
dc.subject.keywordPlus | Structural Investigation | - |
dc.subject.keywordPlus | Unsaturated Metal Centers | - |
dc.citation.endPage | 15969 | - |
dc.citation.number | 30 | - |
dc.citation.startPage | 15961 | - |
dc.citation.title | Journal of Materials Chemistry A | - |
dc.citation.volume | 5 | - |
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