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Reaction Pathways for the Deoxygenation of Biomass‐Pyrolysis‐Derived Bio‐oil on Ru: A DFT Study using Furfural as a Model Compound

Fast pyrolysis is emerging as a promising route for the production of liquid fuels from biomass. However, pyrolysis‐derived bio‐oil needs to be upgraded prior to its utilization as a fuel and hydrodeoxygenation (HDO) is an important catalytic step for its upgrade. Design of suitable catalysts with high activity and selectivity for the HDO process requires detailed understanding of the underlying catalytic reaction mechanism. As ruthenium (Ru)‐based catalysts have been proposed to be the most effective HDO catalysts, the complete reaction network for HDO of furfural, a representative of furanic compounds present in bio‐oil, is elucidated in this study on the Ru(0 0 1) surface by using first‐principles density functional theory calculations. The reaction pathways for the formation of furfuryl alcohol (FA), tetrahydrofurfuryl alcohol (THFA), methyltetrahydrofuran (MTHF), methylfuran (MF), cyclopentanol, 1,2‐ and 1,5‐pentane diols, furan, and pentanes are established. Furan ring‐opening is facile on Ru surfaces and our calculations predict pentane formation to be thermodynamically and kinetically favored in the vapor‐phase hydrodeoxygenation of furfural on Ru surfaces.