Green route to hydrogenation of furfural over Pt-based perovskites: Computational-aided mechanistic elucidation

A catalytically and cost-effective route to hydrogenation of furfural in water over multicationic-perovskites (LaPt x Co 1-x O 3±δ (0 ≤ ᵡ ≤ 0.25)) is herein presented. By systematic tuning of oxygen vacancy formation energies (E vac ) through the methodical substitution of cobalt cations by minimal amounts of Pt cations, synergistic effects were induced leading to 99.99% conversion of furfural over LaPt 0.25 Co 0.75 O 3±δ . We postulate that the incorporation of Pt cations into the lattice of the perovskites induces oxygen vacancies that are responsible for the activation of the C O bond and that the electron-rich Pt surface acts as the H 2 dissociation sites for the surface formation of furfuryl alcohol (FAL). Furthermore, this work shows the direct correlation between oxygen vacancy formation energy and the band gap of perovskite materials with catalytic performance. In a first of its kind in furfural hydrogenation, we showed that a lower band gap enhances the performance of perovskite catalysts. • Perovskites' structural alterations can lead to enhanced catalytic activity. • The band gap is an important parameter in hydrogenation of furfural. • Water is an important green solvent in furfural transformation reactions. • As per the DFT calculations Pt substitution promotes oxygen vacancies.