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- W4207045002 abstract "Understanding the factors that influence the activity of a catalyst toward CH4 activation is of high importance for tuning the catalyst performance or designing new, better catalysts. Here, we performed a set of density functional theory (DFT) calculations on the H-CH3 bond cleavage over the Cu-O-Cu active site in the MOR zeolite with various Al-pair arrangements to obtain molecular insight into the structure-activity relation and clarify key parameters that define the Cu-O-Cu reactivity toward CH4. We found that weakening of the Cu-O-Cu bond during CH4 activation is crucial for determining the O-H bond strength and thus the Cu-O-Cu reactivity. In this regard, the zeolite lattice constraints are found to play a significant role as, on the one hand, it strengthens the Cu⋯Cu interaction and consequently weakens the Cu-O-Cu bonds and, on the other hand, it forces the Cu-O-Cu bond elongation process to destabilize the active site structure. The non-planar Cu-O-Cu geometry, due to lattice constraints, is also found to make the CH4 adsorption site, whether positioned closer to the μ-O or the Cu atom, crucial in determining the C-H activation product, i.e., a ˙CH3 radical or a Cu2-CH3- ligand." @default.
- W4207045002 created "2022-01-26" @default.
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- W4207045002 date "2022-01-01" @default.
- W4207045002 modified "2023-10-13" @default.
- W4207045002 title "Molecular insight into the role of zeolite lattice constraints on methane activation over the Cu–O–Cu active site" @default.
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- W4207045002 doi "https://doi.org/10.1039/d1cp05371j" @default.
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