A density functional theory study on the mechanism of toluene from dimethylcyclopentane catalyzed by the [GaH]<sup>2+</sup> active site of Ga-ZSM-5.

Liu, Hongyan; Sun, Furong; Xu, Junzhuo; Zhang, Hairong; Wu, Tingting; Han, Shenghua; Zhang, Shijun; Mo, Yan; Ling, Lixia; Zhang, Riguang; Fan, Maohong; Wang, Baojun

A density functional theory study on the mechanism of toluene from dimethylcyclopentane catalyzed by the [GaH]²⁺ active site of Ga-ZSM-5.

Liu, Hongyan; Sun, Furong; Xu, Junzhuo; Zhang, Hairong; Wu, Tingting; Han, Shenghua; Zhang, Shijun; Mo, Yan; Ling, Lixia; Zhang, Riguang; Fan, Maohong; Wang, Baojun.

Afiliación

Liu H; College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China. 673839261@qq.com.
Sun F; State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China. wangbaojun@tyut.edu.cn.
Xu J; College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China. 673839261@qq.com.
Zhang H; College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China. 673839261@qq.com.
Wu T; College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China. 673839261@qq.com.
Han S; State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China. wangbaojun@tyut.edu.cn.
Zhang S; College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China. 673839261@qq.com.
Mo Y; College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China. 673839261@qq.com.
Ling L; State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China. wangbaojun@tyut.edu.cn.
Zhang R; State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China. wangbaojun@tyut.edu.cn.
Fan M; State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China. wangbaojun@tyut.edu.cn.
Wang B; College of Chemistry Engineering and Technology, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China.

Phys Chem Chem Phys ; 26(8): 7137-7148, 2024 Feb 22.

Article en En | MEDLINE | ID: mdl-38348666

ABSTRACT

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.

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article