Molybdenum Carbide as a Highly Selective Deoxygenation Catalyst for Converting Furfural to 2‐Methylfuran

Abstract 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 (Mo 2 C) as a highly selective deoxygenation catalyst for converting furfural to 2‐methylfuran. These results indicate the potential application of Mo 2 C as an efficient catalyst for the selective deoxygenation of biomass‐derived oxygenates including furanics and aromatics.