Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

International Journal of Molecular Sciences

Niranjan Govind¹  Jan Andzelm²  Kurt Reindel² 

[1] id="af1-ijms-03-00423">Accelrys Inc., 9685 Scranton Road, San Diego, California 92121, U

关键词: Density functional theory;    MTG;    methanol;    hydrocarbons;    gasoline;    zeolite;    catalyst;    supercell;    geometry optimization;    transition state;   

DOI  :  10.3390/i3040423

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
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