Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu₂O and Cu₃O₃ Active Species

O species as the intermediate structure with two transition states (TSs) involved in the reaction. The first TS where a significant rearrangement of the tricopper site occurs is found to be rate-determining, while the second TS where the peroxo bond is cleaved results in a smaller activation barrier. This reaction, in contrast to the dicopper case, is slightly endothermic. The present study provides theoretical insights that may help design of better Cu-exchanged zeolite catalysts for methane hydroxylation to methanol.