Next Article in Journal / Special Issue
Nature of Copper Active Sites in CuZSM-5: Theory and Experiment
Previous Article in Journal / Special Issue
The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study
Int. J. Mol. Sci. 2002, 3(4), 423-434; doi:10.3390/i3040423
Article

Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

* , ,  and
Received: 16 October 2001; Accepted: 31 January 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
Download PDF [425 KB, uploaded 19 June 2014]
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.
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
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


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.

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.

Chicago/Turabian Style

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.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert