Woody biomass can be pyrolyzed to give an acidic bio-oil with high oxygen content. This oil has a heating value that is too low to serve as a fungible transportation fuel. Catalytic upgrading is thus a desirable option. We have shown1 that hydrogen-reduced tungsten oxide bronzes are active for hydrodeoxygenation of aldehydes and alcohols. Using hybrid DFT methods, we have calculated the potential energy surface for the reduction of acrolein on a model W3O8H cluster to form allyl alcohol, propanol, and the desired HDO product, propene. We use this surface to construct a micro-kinetic model that allows us to predict the product distribution for several choices of feedstock, notably acrolein and allyl alcohol, at different operating temperatures. We also present results for the adsorption energy of hydrogen in bulk WO3 to form the bronze and then use this system to provide preliminary results for the reaction of acrolein on a reduced WO3 slab.References(1) Thibodeau,T. J.; DeSisto, W. J.; Wheeler, M. C.; Frederick, B. G. Appl. Catal.A 2010  , 388, 86-95.

Theoretical investigation of tungsten oxide bronzes as hydrodeoxygenation catalyts

246th National Meeting (2013)

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