O-M-Seg-12 Theoretical Study of the Liquid-phase Deoxygenation of Guaiacol into Aromatic Chemicals over Ru Surfaces

Monday, June 3, 2013: 3:40 PM
Segell (Galt House Hotel)
Jianmin Lu and Andreas Heyden, University of South Carolina, USA.
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.

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