O-W-A-5 Deoxygenation on Ru Catalysts – Insights from DFT Modeling

Wednesday, June 17, 2015: 11:20 AM
Ballroom A (Lawrence Convention Center)
Cheng-chau Chiu1,2, Alexander Genest2 and Notker Rösch1,2, (1)Technische Universität München, Germany, (2)Agency for Science, Technology and Research, Singapore.
We modeled deoxygenation of aliphatic and aromatic model biomass compounds on a Ru(0001) surface using a plane-wave DFT approach. In both cases we determined that dehydrogenation reactions control the selectivity and the stage at which C-C or C-O bonds cleave. Especially C-O bonds have high cleavage barriers.

Extended Abstracts:

See more of: Biomass Conversion with Metals: Hydrodeoxygenation/hydrogenation/hydrogenolysis III
See more of: Biomass Conversion
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