Density Functional Theory Study of Hydrodeoxygenation of Phenolics over Ru/TiO2

Hydrodeoxygenation (HDO) pathways of phenolic compounds were investigated on Ru/TiO₂ model surfaces using density functional theory. Our results indicate that the metal/support interface provides the active site for H₂ activation and selective C-O scission. The results are congruent with experimental observations and can be used to further improve HDO catalysts.