Abstract:Herein we provide mechanistic insights into the dehydrogenation of aqueous methanol catalysed by the [Ru(trop<sub>2</sub>dae)] complex (which is in-situ generated from [Ru(trop<sub>2</sub>dad)]), established by density functional theory based molecular dynamics (DFT-MD) and static DFT calculations incorporating explicit solvent molecules. The aqueous solvent proved to participate actively in various stages of the catalytic cycle including the catalyst activation process, and the key rea… Show more
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