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 Study of Dimethyl Ether Synthesis from Methanol on HZSM-5 Modified with Double Metals
DOI:
10.16355/j.cnki.issn1007-9432tyut.2017.05.003
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:
In the present work,we employed periodic DFT-GGA calculation method and double 5Tcluster model to compare the influence of ZrOZn,ZrOAl,ZrOMg and ZrOGa models on methanol dehydration to dimethyl ether.It was found that:the activation energies on four configurations are 1.09,0.89,0.93,0.90 eV,being helpful for dimethyl ether synthesis;path 3(CH3OH+CH3OH→CH3O(H)CH3+OH→CH3OCH3+H2O)for direct methanol dehydration to dimethyl ether in three possible paths is the best path.The research has some guidance for searching modified double-metal catalysts.
Keywords:
double metal modification;cluster model;dimethyl ether;density functional theory;