Theoretical Investigation of the Hydrodeoxygenation of Levulinic Acid to γ-Valerolactone over Ru(0001)

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...