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 Methanol Decomposition Catalyzed by Ru-modified Carbon Nanotubes
DOI:
10.16355/j.cnki.issn1007-9432tyut.2019.06.008
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:
The decomposition mechanism of methanol was investigated by calculating the adsorption energy, activation energy and rate constants involved in all elementary reactions of methanol decomposition on Ru/CNTs surface by density functional theory using VASP. According to the adsorption energy, the optimal adsorption sites of each species were determined, the optimal adsorption site of COH, CH and C is br1 and that of other species is T1. There are three possible reaction pathways in methanol initial decomposition, i.e. CH3OH→CH3+OH, CH3OH→CH2OH+H and CH3OH→CH3O+H. The main reaction path is CH3OH→CH2OH→CH2O→CHO→CO, as is obtained from the analysis of activation energy and rate constant. The C—H bond of methanol decomposition is most likely to break, and the CH2OH molecule generated finally forms CO through continuous dehydrogenation. Therefore, the main products of methanol decomposition catalyzed by Ru/CNTs are CO and H, and carbon deposition is not easy.
Keywords:
methanol decomposition;catalyst;Ru/CNTs;reaction mechanism;density functional theory(DFT);reaction path