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The active sites on the methane dehydroaromatization (MDA) catalyst Mo/HZSM-5 are very hard to characterize, because they are present in various geometries and sizes and only form under reaction conditions with methane at 700 °C. To address these issues an experimental strateg ...

Periodic density functional theory (DFT) calculations were carried out to investigate the mechanism of methane oxidation with H2O2 over the defined Fe sites in Fe/ZSM-5 zeolite. The initial Fe site is modeled as a [(H2O)2-Fe(III)-(μO ...