A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces

We present a comparative density functional theory investigation of the furfural (Ff ) molecule on thelow index Ni, Pd and Pt surfaces to understand their geometrical and the electronic properties to gainmechanistic insights into the experimentally measured catalytic reactivities of these metal catalysts.We show that the number of metal d-states, which hybridize with the nearest C and O p-orbitals ofthe Ff molecule, can be used to explain the stability of the Ff molecule on these surfaces. We findthat the hybridization between atoms with higher electronegativity and the metal d-states plays acrucial role in determining the stability of these systems. Furthermore, we also find that electrontransfer from metal to the Ff molecule on the Ni and Pd surfaces, while a reverse process occurringon the Pt surface.