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- W2888972298 abstract "The formation of single-site α-Fe in the CHA zeolite topology is demonstrated. The site is shown to be active in oxygen atom abstraction from N2O to form a highly reactive α-O, capable of methane activation at room temperature to form methanol. The methanol product can subsequently be desorbed by online steaming at 200 °C. For the intermediate steps of the reaction cycle, the evolution of the Fe active site is monitored by UV–vis–NIR and Mössbauer spectroscopy. A B3LYP-DFT model of the α-Fe site in CHA is constructed, and the ligand field transitions are calculated by CASPT2. The model is experimentally substantiated by the preferential formation of α-Fe over other Fe species, the requirement of paired framework aluminum and a MeOH/Fe ratio indicating a mononuclear active site. The simple CHA topology is shown to mitigate the heterogeneity of iron speciation found on other Fe-zeolites, with Fe2O3 being the only identifiable phase other than α-Fe formed in Fe-CHA. The α-Fe site is formed in the d6r composite building unit, which occurs frequently across synthetic and natural zeolites. Finally, through a comparison between α-Fe in Fe-CHA and Fe-*BEA, the topology’s 6MR geometry is found to influence the structure, the ligand field, and consequently the spectroscopy of the α-Fe site in a predictable manner. Variations in zeolite topology can thus be used to rationally tune the active site properties." @default.
- W2888972298 created "2018-09-07" @default.
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- W2888972298 date "2018-08-31" @default.
- W2888972298 modified "2023-10-17" @default.
- W2888972298 title "Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C–H Bond" @default.
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- W2888972298 doi "https://doi.org/10.1021/jacs.8b05877" @default.
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