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Mechanistic Complexity of Methane Oxidation with H(2)O(2) by Single-Site Fe/ZSM-5 Catalyst

[Image: see text] Periodic density functional theory (DFT) calculations were carried out to investigate the mechanism of methane oxidation with H(2)O(2) over the defined Fe sites in Fe/ZSM-5 zeolite. The initial Fe site is modeled as a [(H(2)O)(2)–Fe(III)–(μO)(2)–Fe(III)–(H(2)O)(2)](2+) extraframewo...

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Publicat a:ACS Catal
Autors principals: Szécsényi, Ágnes, Li, Guanna, Gascon, Jorge, Pidko, Evgeny A.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2018
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6135593/
https://ncbi.nlm.nih.gov/pubmed/30221027
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscatal.8b01672
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