Theoretical Study of the Liquid-phase Deoxygenation of Guaiacol into Aromatic Chemicals over Ru Surfaces

We investigated the reaction mechanism and solvent effects on the deoxygenation of lignin model molecule guaiacol over Ru(0001) surfaces.  A microkinetic model based on parameters obtained from first principles (without any fitting parameters) has been developed for various reaction environments.  Methoxy dehydrogenation prior to C-O cleavage is critical for deoxygenation.