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Mechanism of propane formation during n-butane aromatization over ZSM-5 zeolite

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Abstract

High yields of propane could be obtained during n-butane aromatization over ZSM-5 zeolite. By means of molecular simulation, various possible elementary reactions were investigated to obtain the possible pathways to produce propane and benzene, and the reaction equation for the conversion of n-butane to propane was calculated. The calculated theoretical yield of propane was consistent with the experimental results of catalyst reaction. According to the comprehensive thermodynamic analysis, propane is mainly generated in the initial stage of aromatization, and the main factor restricting the reaction process is reaction energy barrier. Increasing reaction temperature could accelerate activation of n-butane to generate propane, but propane will continue to produce aromatics as an intermediate product. Therefore, in order to obtain the highest yield and selectivity of propane, it is necessary to control the reaction temperature and residence time appropriately. The results provide key theoretical reference for the development of catalysts and application of light hydrocarbon aromatization with propane as the main target.

Graphic abstract

The formation pathway of propane in n-butane aromatization over ZSM-5 zeolite catalyst was obtained according to the various possible elementary reactions calculated by molecular simulation technology. Based on the calculated equation, the theoretical yield of propane is in good agreement with the experimental result. Combined with thermodynamic analysis, the results provide theoretical reference for the development of catalysts and application of light hydrocarbon aromatization with propane as the main target.

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Acknowledgements

This article was supported by the Sinopec Group Project (120053-3).

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  1. SINOPEC Research Institute of Petroleum Processing, Beijing, 100083, People’s Republic of China

    Zijian Wang, Aizeng Ma, Zhongwei Yu, Yakun Qu & Jieguang Wang

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  1. Zijian Wang
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  3. Zhongwei Yu
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Correspondence to Zijian Wang.

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Wang, Z., Ma, A., Yu, Z. et al. Mechanism of propane formation during n-butane aromatization over ZSM-5 zeolite. Reac Kinet Mech Cat 134, 419–440 (2021). https://doi.org/10.1007/s11144-021-02080-y

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