DFT study of reaction paths in zeolite-catalyzed 2-hexene cracking

Catalytic cracking of 2-hexene over acidic zeolites plays a crucial role in the on-purpose production of light olefins, ethylene and propylene. A profound insight in the reaction mechanism and the nature and stability of the reaction intermediates is prerequisite to determine accurate reaction kinetics, to optimize the catalyst and to improve the selectivity of the process. For example, it is still an open question how propylene is formed and which reaction paths will have the highest contribution to the light olefin yield. In this work, a series of possible reaction pathways, including isomerization and cracking of the intermediates, are investigated to clarify the reaction mechanism and to identify the prevailing intermediates.