Heterometallic [Cu–O–M] 2+ active sites for methane C–H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

The formation and reactivities of [Cu–O–M] 2+ species (M = Ti–Cu, Zr–Mo and Ru–Ag) in metal-exchanged zeolites, as well as stabilities of these species towards autoreduction by O 2 elimination are investigated with density functional theory. These species were investigated in zeolite mordenite in se...

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Bibliographic Details
Published in:Catalysis science & technology 2021-08, Vol.11 (16), p.5671-5683
Main Authors: Adeyiga, Olajumoke, Panthi, Dipak, Odoh, Samuel O.
Format: Article
Language:English
Subjects:
Chromium
Copper
Copper oxides
Dehydration
Density functional theory
Energy of formation
Free energy
Heat of formation
Hydrogen bonds
Manganese
Methane
Molybdenum
Nickel
Reactivity
Ruthenium
Silver
Stability
Titanium
Zeolites
Zirconium
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