Abstract
The reaction mechanism of the hydrodeoxygenation (HDO) of levulinic acid (LA) to γ-valerolactone (GVL) has been investigated over a Ru(0001) model surface by a combination of plane-wave density functional theory (DFT) calculations and mean-field microkinetic modeling. Catalytic pathways involving the direct hydrogenation of LA to GVL with and without formation of the experimentally proposed 4-hydroxypentanoic acid (HPA) intermediate have been considered. In the low reaction temperature range of 323–373 K, the activity of the model Ru(0001) surface is low, owing to a very small number of free sites available for catalysis. As a result, it is unlikely that Ru(0001) is the active site for the experimentally observed catalysis at low temperatures. In contrast, in the medium- to high-temperature range (423–523 K), the HDO of LA is facile over Ru(0001) and we predict at 423 K a turnover frequency, apparent activation barrier, and forward reaction orders that are fairly close to prior experimental observations, ...
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