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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6135593/ https://www.ncbi.nlm.nih.gov/pubmed/30221027 http://dx.doi.org/10.1021/acscatal.8b01672 |