First-principles microkinetic analysis of Lewis acid sites in Zn-ZSM-5 for alkane dehydrogenation and its implication to methanol-to-aromatics conversion

Stabilities and dehydrogenation activities of butane and cyclohexane on four different Zn sites in ZSM-5 zeolite were theoretically revealed. ZnOH⁺ was identified as the most active site at low temperature and the activity increases with the sequence of dehydrogenation.