Mechanistic Insight into Acceptorless Dehydrogenation of Methanol to Syngas Catalyzed by MACHO-Type Ruthenium and Manganese Complexes: A DFT Study
Linlin Yang,
Xianming Guo,
Yingzhi Ren
et al.
Abstract:The acceptorless dehydrogenation of methanol to produce
carbon
monoxide (CO) and dihydrogen (H2) mediated by MACHO-type 1-Ru and 1-Mn complexes was theoretically investigated
via density functional theory calculations. The 1-Ru-catalyzed
process involves the formation of active species 4-Ru through a methanol-bridged H2 release pathway. Methanol
dehydrogenation by 4-Ru yields formaldehyde and 1-Ru, followed by H2 release to regenerate 4-Ru (rate-determining step, ΔG
‡ = 32.5 kcal/mol). Formaldehyde further rea… Show more
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