Hydrolysis of methoxide species and regeneration of active site in Fe-ZSM-5 catalyst by the ONIOM method

The methoxide species formed from methane oxidation on Fe-ZSM-5 catalyst can be readily hydrolyzed to form methanol. Then, the iron active site can be regenerated either by the direct dehydration or by the more energetically favorable pathway, water assisted condensation of hydroxyl groups following by desorption of water.