A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites
| Autor: | Rozanska, X., Santen, van, R.A., Hutschka, F., Hafner, J., Galarneau, A. |
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| Přispěvatelé: | Inorganic Materials & Catalysis |
| Jazyk: | angličtina |
| Rok vydání: | 2001 |
| Zdroj: | Zeolites and Mesoporous Materials at the Dawn of the 21st Century, 2596-2603 STARTPAGE=2596;ENDPAGE=2603;TITLE=Zeolites and Mesoporous Materials at the Dawn of the 21st Century |
| Popis: | A DFT study of the isomerization reactions of toluene catalyzed by acidic zeolite is reported. Monomol. isomerization reactions have been considered and analyzed The different reaction pathways have been discussed in detail. The uses of periodical structure calcns. as well as small cluster approach method calcns. allow to analyze the effect of zeolite electrostatic contributions and steric constraints on reactivity |
| Databáze: | OpenAIRE |
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