Ring-Opening and Hydrogenation of Furanic Compounds on a Metal Surface

The catalytic upgrading of bio-oil, which is generated through fast pyrolysis of biomass, to liquid fuel is an attractive process with significant economic potential. Furfural, γ-Valerolactone and their derivatives are important platform chemicals in the bio-oil refinery. Our experimental results show high selectivity towards alcohol products from aqueous phase catalytic reactions of furfural and γ-Valerolactone on a ruthenium surface. Here, density functional theory (DFT) calculations are performed to investigate adsorption of furanic compounds on a ruthenium surface as well as study the reaction barriers of the ring opening through O-C hydrogenolysis and the subsequent decarbonylation and hydrogenation of furfural and γ-Valerolactone. In addition, we compare the adsorption and reaction of furanics on ruthenium and different metal surfaces, such as the Pd(111) surface, at different molecular coverage, through which the effect of the electronic structure of the metal on the catalytic properties will be demonstrated. Moreover, we show that the aqueous phase affects significantly the molecular adsorption and reaction.