| Abstract |
The ONIOM (ωb97xd/6-31G(d,p):pm6) method was used to study the reaction mechanism of dimethylcyclopentane to toluene by the [GaH]2+ active site of Ga-ZSM-5. The results showed that the rate-determining step in the dimethylcyclopentane aromatization process is the ring expansion process. Compared to those of methylcyclopentane to benzene (D. D. Zhang, H. Y. Liu, L. X. Ling, H. R. Zhang, R. G. Zhang, P. Liu and B. J. Wang, Phys. Chem. Chem. Phys., 2021, 23, 10988–11003.), the free energy barriers of dimethylcyclopentane to toluene are significantly decreased, indicating that toluene is easier to produce than benzene, which confirmed the experimental results that a higher proportion of toluene than benzene is produced in the MTA process. |
| Authors |
Hongyan Liu  , Fengzhong Sun , Jun Xu , Hairong Zhang , Ting Wu , Shenghua Han , Shijun Zhang , Ming Yan , Lixia Ling , Riguang Zhang , Maohong Fan  , Qianqian Wang
|
| Journal Info |
Royal Society of Chemistry | Physical Chemistry Chemical Physics
|
| Publication Date |
1/27/2024 |
| ISSN |
1463-9076 |
Type |
article |
| Open Access |
closed
|
| DOI |
https://doi.org/10.1039/d3cp04416e |
| Keywords |
Methane Activation (Score: 0.48071)
|
