Introduction
Bimonthly, started in 1957
Administrator
Shanxi Provincial Education Department
Sponsor
Taiyuan University of Technology
Publisher
Ed. Office of Journal of TYUT
Editor-in-Chief
SUN Hongbin
ISSN: 1007-9432
CN: 14-1220/N
Administrator
Shanxi Provincial Education Department
Sponsor
Taiyuan University of Technology
Publisher
Ed. Office of Journal of TYUT
Editor-in-Chief
SUN Hongbin
ISSN: 1007-9432
CN: 14-1220/N
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DFT Investigation on the Formation of Initial Olefins Catalyzed by Ga-ZSM-5
DOI:
10.16355/j.cnki.issn1007-9432tyut.2018.02.007
Received:
Accepted:
| Corresponding author | Institute | |
| REN Ruipeng | Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology |
abstract:
DFT-GGA was applied to study the mechanisms of the formation of the first C—C bond and the initial olefins over Ga-ZSM-5 in the MTO process.We determined the stable configurations of reactants, intermediates, and products as well as the corresponding activation barriers and reaction energy of the numerous reactions involved in such a process.Here, two different kinds of mechanisms were proposed for the formation of dimethyl ether, one involving an associative interaction and another occurring via a dissociative pathway.A critical intermediate of the methoxymethyl cation was theoretically verified.Furthermore, 1, 2-dimethoxyethane is the first intermediates containing a C—C bond and ethene is the first alkene product in the MTO process.
Keywords:
DFT; Methanol-to-olefins conversion; Ga-ZSM-5; Methoxymethyl cation; ethene;