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Article

Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

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Int. J. Mol. Sci. 2002, 3(4), 423-434; https://0-doi-org.brum.beds.ac.uk/10.3390/i3040423
Received: 16 October 2001 / Accepted: 31 January 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
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. View Full-Text
Keywords: Density functional theory; MTG; methanol; hydrocarbons; gasoline; zeolite; catalyst; supercell; geometry optimization; transition state Density functional theory; MTG; methanol; hydrocarbons; gasoline; zeolite; catalyst; supercell; geometry optimization; transition state
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MDPI and ACS Style

Govind, N.; Andzelm, J.; Reindel, K.; Fitzgerald, G. Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations. Int. J. Mol. Sci. 2002, 3, 423-434. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040423

AMA Style

Govind N, Andzelm J, Reindel K, Fitzgerald G. Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations. International Journal of Molecular Sciences. 2002; 3(4):423-434. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040423

Chicago/Turabian Style

Govind, Niranjan, Jan Andzelm, Kurt Reindel, and George Fitzgerald. 2002. "Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations" International Journal of Molecular Sciences 3, no. 4: 423-434. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040423

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