[GaH]2+ species on Ga-ZSM-5 is unfavorable for hydrogen transfer in MTA?

The hydrogen transfer reaction is one of the main source of byproducts alkanes from methanol to aromatics resulting in reducing the aromatics selectivity. The hydrogen transfer reactions between two linear alkenes were systematically investigated utilizing the density functional theoretical method on clean H-ZSM-5 and [GaH]2+ from Ga modified ZSM-5. The results show that the [GaH]2+ species on Ga-ZSM-5 is favorable for the hydrogen transfer reaction in MTA. In addition, TOF of hydrogen transfer decreases with the increase of temperature on [GaH]2+ from Ga-ZSM-5. The insights in this work will be of great significance to understand the hydrogen transfer mechanism catalyzed by metal modified zeolite.