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 Structure-activity Relationship of Cu@CNT in Methanol Decomposition
DOI:
10.16355/j.cnki.issn1007-9432tyut.2020.06.06
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 reaction mechanism of methanol decomposition on the Cu atom(Cu@CNT) encapsulated by carbon nanotube was explored by density functional theory. The adsorption energy of each species involved in the methanol decomposition process and the activation energy as well as the rate of each elementary reaction were calculated by the VASP. The stable adsorption sites of each species were determined on the basis of the adsorption energy data. The stable adsorption site of CH3OH is T1 site, and those of CO, CH2OH, CH3O, CH3, CH2O, and CHO are T2 site. According to the activation energy and reaction rate of each elementary reaction, the main reaction pathway is determined as CH3OH→CH3O→CH2O→CHO→CO. The final product of this pathway is CO, with an adsorption energy of-0.47 eV, which helps it to desorb from catalyst surface and effectively prevents catalyst poisoning. And there are no carbon atoms formed in the reaction pathway, which greatly alleviates the problem of carbon deposition. It can be seen that Cu @ CNT catalyst has high stability.
Keywords:
DFT; methanol; Cu@CNT; adsorption; decomposition;