Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites : Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations
Copper-exchanged zeolites have demonstrated high selectivity in methane-to-methanol conversion carried out on copper-oxo centers. Nevertheless, the reaction can only occur if the methane molecules reach the active site while the methanol molecules must leave the material without high energetic cost...
Ausführliche Beschreibung
Bibliographische Detailangaben
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 37(2021), 26 vom: 06. Juli, Seite 8014-8023
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| 1. Verfasser: |
Freitas, Luis Paulo M
(VerfasserIn) |
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| Weitere Verfasser: |
Espírito Santo, Anderson A,
Lourenço, Tuanan C,
Da Silva, Juarez L F,
Feliciano, Gustavo Troiano |
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| Format: | Online-Aufsatz
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| Sprache: | English |
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| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids
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| Schlagworte: | Journal Article |
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