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

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

doi:10.1039/D3CP04416E

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

Hongyan Liu,^ab Furong Sun,^a Junzhuo Xu,^a Hairong Zhang,

*^ab Tingting Wu,^a Shenghua Han,^a Shijun Zhang,^b Yan Mo,^b Lixia Ling,^bc Riguang Zhang,^b Maohong Fan

*^d and Baojun Wang

*^bc

Author affiliations

* Corresponding authors

^a College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, P. R. China
E-mail: 673839261@qq.com

^b State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China
E-mail: wangbaojun@tyut.edu.cn

^c College of Chemistry Engineering and Technology, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China

^d College of Engineering and Physical Sciences, and School of Energy Resources, University of Wyoming, Laramie, WY 82071, USA
E-mail: mfan@uwyo.edu

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.

Physical Chemistry Chemical Physics

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

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

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Physical Chemistry Chemical Physics