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Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Accelrys Inc., 9685 Scranton Road, San Diego, California 92121, USA
* Author to whom correspondence should be addressed.
Received: 16 October 2001 / Accepted: 31 January 2002 / Published: 25 April 2002
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 , 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.
Keywords: 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.
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.
Govind, Niranjan; Andzelm, Jan; Reindel, Kurt; Fitzgerald, George. 2002. "Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations." Int. J. Mol. Sci. 3, no. 4: 423-434.