Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

A comprehensive understanding of the catalytic decarbonylation mechanism of furfural (FF) is prominently meaningful for developing effective catalysis techniques to produce furan. Herein, possible mechanisms for FF decarbonylation over single-site and multi-site Ni/MgO surfaces were investigated using periodic density functional theory calculations. The electronic structures evidence that Ni doping can modify the electronic density of MgO and thus form favorable electronic configurations for FF adsorption. The reaction paths indicate that the single-site and multi-site catalysts result in different decarbonylation mechanisms of FF, with the latter having better catalytic activity, because the multi-site Ni/MgO has high selectivity in the C–C bond-breaking-induced pathway. Furthermore, potential decarbonylation catalysts doped by diverse metals over the MgO surface were examined. It is proved that Ni/MgO has excellent decarbonylation performance among these transition or noble metal-doped catalysts, and it is even comparable to the Pt/MgO catalyst.