Kinetic modeling and optimization of the operating conditions of benzene alkylation with ethane on PtH-ZSM-5 catalyst

In this work, a Langmuir-Hinshelwood kinetic model was proposed for benzene alkylation with ethane over PtH-ZSM-5 catalyst, based on two-step mechanism of ethane dehydrogenation and benzene alkylation reactions. Further, a network of side reactions was also considered. Reaction rate equations were introduced and the kinetic parameters were optimized using the genetic algorithm to minimize the objective function of deviation between the model and experimental data obtained from an isothermal fixed-bed micro-reactor. In addition, temperature dependence of the rate constants was derived by evaluation of the results at several temperatures of 330, 370, 410, 450, 490 degrees C. For more evaluation and comparison, a model with elementary reactions was compared with the proposed kinetic model. Results revealed that the proposed model could predict the experimental data with higher precision than the elementary model. Finally, by using this kinetic model, the effect of significant operating conditions such as temperature, pressure, inlet molar ratio of ethane to benzene and contact time was investigated on the products' distribution to predict the optimal conditions to achieve maximum yield of ethylbenzene in this process.

Automated summary

A kinetic model was proposed for the benzene alkylation with ethane reaction over PtH-ZSM-5 catalyst, which accurately predicted experimental data and optimized reaction conditions to improve ethylbenzene yield.