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 the low index Ni, Pd and Pt surfaces to understand its geometrical and electronic properties to gain mechanistic 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 of the Ff molecule, can be used to explain the stability of the Ff molecule on these surfaces. We find that the hybridization between atoms with higher electronegativity and the metal d-states plays a crucial role in determining the stability of these systems. Furthermore, we also find electron transfer from metal to the Ff molecule on the Ni and Pd surfaces, with a reverse process occurring on the Pt surface.

Automated summary

In this study, we used comparative density functional theory to investigate the geometrical and electronic properties of the furfural (Ff) molecule on low index Ni, Pd, and Pt surfaces, aiming to understand the mechanistic insights into the experimentally measured catalytic reactivities of these metal catalysts. We found that the stability of the Ff molecule on these surfaces can be explained by the hybridization between the nearest C and O p-orbitals of the Ff molecule and the metal d-states. The hybridization between atoms with higher electronegativity and the metal d-states plays a crucial role in determining the stability of these systems. Moreover, electron transfer from metal to the Ff molecule was observed on the Ni and Pd surfaces, while the reverse process occurred on the Pt surface.