Reaction mechanism investigation of furfural conversion to 2-methylfuran on Cu(111) surface

Furfural is a key biomass-derived chemical to produce important biofuels, such as 2-methylfuran. The furfural conversion over Cu(1 1 1)/ZnO catalyst has been investigated by the catalytic evaluation experiments. In order to elucidate the reaction temperature-oriented selectivity, density functional theory calculations were used to study the furfural conversion over Cu(1 1 1) surface. Furfural alcohol forms via F-CHO + 2H -> F-CH2O + H -> F-CH2OH, and 2-methylfuran forms via dehydration of furfuryl alcohol (F-CH2OH + 2H -> F-CH2 + OH+ 2H -> F-CH3 + OH + H -> F-CH3 + H2O). Furthermore, the reaction rates at different temperature (403, 453 and 503 K) have been calculated. As a result, high temperature plays a significant role in enhancing the reaction rate and prompting the reaction selectivity towards 2-methylfuran. (C) 2018 Published by Elsevier B.V.