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

Volume: 7, Issue: 1, Pages: 215 - 228
Published: Dec 5, 2016
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...
Paper Details
Title
Theoretical Investigation of the Hydrodeoxygenation of Levulinic Acid to γ-Valerolactone over Ru(0001)
Published Date
Dec 5, 2016
Volume
7
Issue
1
Pages
215 - 228
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