Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
| Autor: | Niranjan Govind, Kurt Reindel, Jan Andzelm, George Fitzgerald |
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| Rok vydání: | 2002 |
| Předmět: |
Energy minimization
Catalysis lcsh:Chemistry Inorganic Chemistry chemistry.chemical_compound Computational chemistry supercell hydrocarbons zeolite Physical and Theoretical Chemistry Zeolite lcsh:QH301-705.5 Molecular Biology Spectroscopy Bond cleavage methanol chemistry.chemical_classification gasoline Organic Chemistry General Medicine transition state Computer Science Applications Density functional theory MTG catalyst geometry optimization Hydrocarbon lcsh:Biology (General) lcsh:QD1-999 chemistry Ylide Methanol |
| Zdroj: | International Journal of Molecular Sciences; Volume 3; Issue 4; Pages: 423-434 International Journal of Molecular Sciences, Vol 3, Iss 4, Pp 423-434 (2002) |
| ISSN: | 1422-0067 |
| Popis: | We report detailed density functional theory (DFT) calculations of important mechanisms in the methanol to gasoline (MTG) process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond formation are investigated in detail using all-electron periodic supercell calculations and recently developed geometry optimization and transition state search algorithms. We have further investigated the formation of ethanol and have identified a different mechanism than previously reported [1], a reaction where water does not play any visible role. Contrary to recent cluster calculations, we were not able to find a stable surface ylide structure. However, a stable ylide structure built into the zeolite framework was found to be possible, albeit a very high reaction barrier. |
| Databáze: | OpenAIRE |
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