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

@article{Mahyuddin2018DioxygenAO,
  title={Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species.},
  author={Muhammad Haris Mahyuddin and Takahiro Tanaka and Aleksandar Tsekov Staykov and Yoshihito Shiota and Kazunari Yoshizawa},
  journal={Inorganic chemistry},
  year={2018},
  volume={57 16},
  pages={
          10146-10152
        }
}
The utilization of low-cost and abundant oxygen (O2) as an oxidant in the activation of copper-exchanged zeolites is highly important for the direct, selective oxidation of methane to methanol at low temperatures. While two motifs of active sites, i.e., the [Cu2(μ-O)]2+ and [Cu3(μ-O)3]2+, have been experimentally observed in mordenite (MOR) zeolite, the mechanisms of their formation from the reaction of Cu-MOR with O2 are still unclear. In this study, we performed density functional theory (DFT… CONTINUE READING
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