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Insight into the direct conversion of methane to methanol on modified ZIF-204 from the perspective of DFT-based calculations
Direct oxidation of methane over oxo-doped ZIF-204, a bio-mimetic metal–organic framework, is investigated under first-principles calculations based on density functional theory. In the pristine ZIF-204, the tetrahedral methane molecule anchors to an open monocopper site via the so-called η(2) confi...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10214002/ https://www.ncbi.nlm.nih.gov/pubmed/37250213 http://dx.doi.org/10.1039/d3ra02650g |