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Int. J. Mol. Sci. 2002, 3(4), 423-434; https://doi.org/10.3390/i3040423

Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

Accelrys Inc., 9685 Scranton Road, San Diego, California 92121, USA
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Received: 16 October 2001 / Accepted: 31 January 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
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Abstract

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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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.

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