Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations

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...

Full description

Bibliographic Details
Main Authors: George Fitzgerald, Kurt Reindel, Jan Andzelm, Niranjan Govind
Format: Article
Language:English
Published: MDPI AG 2002-04-01
Series:International Journal of Molecular Sciences
Subjects:
Density functional theory
MTG
methanol
hydrocarbons
gasoline
zeolite
catalyst
supercell
geometry optimization
transition state
Online Access:http://www.mdpi.com/1422-0067/3/4/423/

Internet

http://www.mdpi.com/1422-0067/3/4/423/

Similar Items