Catalytic valorisation of biomass-derived furfural
Researchers from the Department of Catalysis and Chemical Reaction Engineering (D13) published a research article entitled ‘Furfural hydrogenation over Cu, Ni, Pd, Pt, Re, Rh and Ru catalysts: Ab initio modelling of adsorption, desorption and reaction micro-kinetics’ in Chemical Engineering Journal (IF 13.3).
Catalytic conversion of biomass-derived furfural into value-added chemicals was studied experimentally and in silico over various transition and noble metal catalysts. Based on high-throughput experiments, a generalized micro-kinetic model was developed, describing the surface reactions and adsorption/desorption kinetics. Pd/C could unselectively hydrogenate furfural’s ring, aldehyde group or both and was the most active tested catalyst. Selective aldehyde group hydrogenation, followed by deoxygenation was observed with other catalysts. This route was also favorable thermodynamically according to density functional theory (DFT) calculations. Only Ru/C could form methyltetrahydrofuran (45.3 % yield) and ring opening products at 200 °C.
Kinetic parameters obtained by the regression analysis were further used to predict the reaction conditions for optimized production of most promising products for each catalyst. Forecasted optimized reaction conditions were further successfully validated experimentally. This work was done within the scope of the postdoctoral research project Process development for upgrading furfural from biomass to higher value-added chemicals (Z2-9200, PI Doc. Dr. Miha Grilc) funded by Slovenian research agency.