Selectively cleaving the C = O bond outside the furan ring of furfural is crucial for converting this important biomass-derived molecule to value-added fuels such as 2-methylfuran. In this work, a combination of density functional theory (DFT) calculations, surface science studies, and reactor evaluation identified molybdenum carbide (Mo2C) as a highly selective deoxygenation catalyst for converting furfural to 2-methylfuran. These results indicate the potential application of Mo2C as an efficient catalyst for the selective deoxygenation of biomass-derived oxygenates including furanics and aromatics.
- density functional theory calculations
- molybdenum carbide