Combined Experimental and Computational Investigation into the Deoxygenation of Acetic Acid over Molybdenum Carbide Catalysts

DFT calculations, DRIFTS, and catalytic testing were combined to elucidate the reaction mechanism for acetic acid deoxygenation over molybdenum carbide. The catalyst favored the production of acetaldehyde and ethylene at low/moderate temperatures, and consumption of monodentate acetic acid surface species was found to coincide with the production of these compounds.