Density functional study of the effect of cation exchanged Sn-Beta zeolite for the diels-alder reaction between furan and methyl acrylate
| Autor: | Chompunuch Warakulwit, Veerachart Paluka, Bundet Boekfa, Piti Treesukol, Jumras Limtrakul, Thana Maihom, Potjaman Poolmee, Pemikar Srifa |
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| Rok vydání: | 2020 |
| Předmět: |
General Physics and Astronomy
02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Medicinal chemistry 0104 chemical sciences Catalysis Metal chemistry.chemical_compound Adsorption chemistry Furan visual_art visual_art.visual_art_medium Physical and Theoretical Chemistry 0210 nano-technology Methyl acrylate Zeolite Beta (finance) Diels–Alder reaction |
| Zdroj: | Chemical Physics Letters. 754:137743 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2020.137743 |
| Popis: | We investigated the Diels-Alder (DA) reaction between furan and methyl acrylate over Lewis acidic Sn-Beta zeolite exchanged with Li, Na, K, Be, Mg and Ca cations by using density functional calculations. Sn-Beta requires lower barrier compared to uncatalyzed system due to its higher charge transfer from the furan to the adsorbed methyl acrylate, at the transition state. The catalytic activity for the C C bond formation in DA reaction can be altered by the exchange of cations in Sn-Beta. The catalytic activity of different tetravalent metal centers (Zr and Hf) substituted into Li-Sn-Beta is finally compared and found to be similar. |
| Databáze: | OpenAIRE |
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