Insights into the Reaction of 1-Butene Catalytic Cracking in HZSM-5 from First-Principles: Reaction Mechanism and Microkinetics Research

In this study, the mechanism and microkinetics of 1-butenecatalytic cracking were investigated. Based on the calculation results of thefull reaction, the optimal paths for 1-butene isomerization anddimerization-cracking were clarified, and a new aromatization mechanismis proposed. In addition, the effect of reaction temperature variation onthe product distribution was clarified. Limited by the amount of 1-buteneadsorbed, increasing the temperature will gradually change the rate-determining step of the system and have negative effects on the reactionrate. In the temperature range suitable for the production of ethylene andpropylene, this effect becomes very significant. Therefore, appropriatelyincreasing the number of Bronsted acid sites in the catalyst to ensure highadsorption amount of 1-butene at high temperatures is an effective way toimprove the production of ethylene and propylene in catalytic cracking ofbutene

Automated summary

This study investigates the mechanism and microkinetics of 1-butene catalytic cracking. The optimal paths for 1-butene isomerization and dimerization-cracking are clarified, and a new aromatization mechanism is proposed. Additionally, the effect of reaction temperature variation on product distribution is clarified, with increasing temperature having negative effects on the reaction rate.