Theoretical study of the molecular carbon monoxide adsorption on the Ni4Sc and Ni4Mo clusters

Transition metal (Mo, Sc) doped nickel clusters and the adsorption behavior of carbon monoxide on the Ni4Sc and Ni4Mo clusters surfaces have been investigated by meansof density functional theory calculations (DFT) (1-3) . In this work, we report the optimization of adsorption characteristics, minimum distance, dipole moment, bond length and vibrational frequency. For systems containing carbon and oxygen atoms, the calculations was performed using B3PW91 and the standard 6-311+G* basis sets. The basis sets employed for description of clusters was the standard LANL2DZ. Calculations show that, the stability of the clusters increased by doping of Mo and Sc elements. Our DFT calculations of CO adsorbed on the clusters reveal that the CO adsorption on the Ni4Sc and Ni4Mo clusters are highly dependent on the availability of adsorption sites. In this relation, the effect of molecular orientation phenomena on the adsorption process are investigated in details. Interactions between carbon and nickel happened and the surface-adsorbed CO implies its suitability as a good catalyst.