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.

中文翻译：

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ZSM-5沸石正丁烷芳构化过程中丙烷的形成机理

摘要

在 ZSM-5 沸石上的正丁烷芳构化过程中可以获得高产率的丙烷。通过分子模拟，研究了各种可能的基元反应，获得了生成丙烷和苯的可能途径，并计算了正丁烷转化为丙烷的反应方程式。计算的丙烷理论产率与催化剂反应的实验结果一致。根据综合热力学分析，丙烷主要在芳构化初期生成，制约反应过程的主要因素是反应能垒。提高反应温度可以加速n 的活化-丁烷生成丙烷，但丙烷将继续生产芳烃作为中间产品。因此，为了获得最高的丙烷收率和选择性，需要适当控制反应温度和停留时间。研究结果为以丙烷为主要靶点的轻烃芳构化催化剂的开发和应用提供了重要的理论参考。

图形摘要

根据分子模拟技术计算出的各种可能的基元反应，得到ZSM-5沸石催化剂正丁烷芳构化反应中丙烷的生成途径。根据计算方程，丙烷的理论产率与实验结果吻合较好。结合热力学分析，该结果为以丙烷为主要靶点的轻烃芳构化催化剂的开发和应用提供了理论参考。