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

A comprehensive understanding of the catalytic decarbonylationmechanism of furfural (FF) is prominently meaningful for developingeffective catalysis techniques to produce furan. Herein, possiblemechanisms for FF decarbonylation over single-site and multi-siteNi/MgO surfaces were investigated using periodic density functionaltheory calculations. The electronic structures evidence that Ni dopingcan modify the electronic density of MgO and thus form favorable electronicconfigurations for FF adsorption. The reaction paths indicate thatthe single-site and multi-site catalysts result in different decarbonylationmechanisms of FF, with the latter having better catalytic activity,because the multi-site Ni/MgO has high selectivity in the C-Cbond-breaking-induced pathway. Furthermore, potential decarbonylationcatalysts doped by diverse metals over the MgO surface were examined.It is proved that Ni/MgO has excellent decarbonylation performanceamong these transition or noble metal-doped catalysts, and it is evencomparable to the Pt/MgO catalyst.