Catalytic Hydrogenolysis of HMF to DMF over N-doped Molybdenum Carbide Catalyst.

The effect of organic precursors on catalysts was studied and the preparation of catalyst and reaction conditions were optimized. A 91% selectivity of 2,5-dimethylfuran (DMF) from the hydrogenolysis of 5-hydroxymethylfurfural (HMF) was obtained on a Mo monometallic catalyst, in which nitrogen doping played a key role. Density functional theory (DFT) shows that Mo sites with N, O and C coordination have moderate adsorption strength of HMF and H2 and lower energy barrier of key steps compared with pure molybdenum nitride, molybdenum carbide and molybdenum oxide, which may be conducive to catalytic hydrogenolysis of HMF. [ABSTRACT FROM AUTHOR]