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Title: Activation of methane by neutral transition metal oxides (ScO, NiO, and PdO): a theoretical study
Journal: J. Phys. Chem. A
Volume: 106
Page(s): 12072 - 12083
Year: 2002
Reference type: Journal article
Squib: 2002HWA/MEB12072-12083
Reaction:
ScOH + ·CH3 → CH3OH + Sc
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Mechanistic information only
Comments:
Density functional B3LYP calculations were employed to investigate potential energy surfaces for the reactions.
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