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Novel Mechanistic Insights into Methane Activation over Fe and Cu Active Sites in Zeolites: A Comparative DFT Study Using Meta-GGA Functionals

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Fe- and Cu-exchanged zeolites are known to oxidize methane directly to methanol at low temperature and have been intensively discussed in recent literature studies including theoretical works based... Click to show full abstract

Fe- and Cu-exchanged zeolites are known to oxidize methane directly to methanol at low temperature and have been intensively discussed in recent literature studies including theoretical works based...

Keywords: activation active; insights methane; novel mechanistic; methane; methane activation; mechanistic insights

Journal Title: Journal of Physical Chemistry C
Year Published: 2020

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