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.

The data contains the optimised geometries of all the models used in this study. 

The Coordinate folder contains all the relaxed structures of the furfural molecule on the low index Ni, Pd and Pt surfaces. There are 9 folders, which includes
aNi111
bNi110
cNi100
dPd111
ePd110
fPd100
gPt111
hPt110
iPt100
For any further details please contact Dr. Arunabhiram Chutia (achutia@lincoln.ac.uk)