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DFT study of methanol conversion to hydrocarbons in a zeolite catalyst by Jan Andzelm; Niranjan Govind; George Fitzgerald; Amitesh Maiti is a Physics and Astronomy article available to read on EtoBox.

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## Abstract First‐principles calculations using the density functional theory code DMol^3^ were performed to investigate important pathways in the methanol‐to‐gasoline conversion process over zeolite catalysts. Reaction paths and energy barriers involving the CO bond cleavage and the first CC bond formation were explored using all‐electron periodic supercell calculations and newly implemented algorithms for the optimization of intermediates and transition states. The simulations indicate that the formation of surface ylide involves prohibitively high barriers, whereas surface methoxyl species can easily react with methanol to form ethanol. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

Who reads DFT study of methanol conversion to hydrocarbons in a zeolite catalyst?

Author

Jan Andzelm; Niranjan Govind; George Fitzgerald; Amitesh Maiti

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)