DFT Analysis of Methane C−H Activation and Over‐Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra‐ versus Inter‐site Over‐Oxidation

Methane over‐oxidation by copper‐exchanged zeolites prevents realization of high‐yield catalytic conversion. However, there has been little description of the mechanism for methane over‐oxidation at the copper active sites of these zeolites. Using density functional theory (DFT) computations, we rep...

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Bibliographic Details
Published in:Chemphyschem 2021-12, Vol.22 (24), p.2517-2525
Main Authors: Panthi, Dipak, Adeyiga, Olajumoke, Odoh, Samuel O.
Format: Article
Language:English
Subjects:
Catalytic converters
Conversion
Copper converters
Copper oxides
copper-exchanged zeolites
Cu−MOR
density functional calculations
Density functional theory
Methane
methane activation
Methanol
over-oxidation
Oxidation
Selectivity
Zeolites
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