A comparison of N2 and CO adsorption on Ru(001)

A comparison of N2 and CO adsorption on Ru(001)

by J.J.Mortensen, Y.Morikawa, B. Hammer, and J. K. Nørskov. Z. Phys. Chem. 198, 113 (1997).

Abstract

The adsorption of N2 and CO on Ru(001) has been investigated through density functional theory calculations for the ordered (sqrt(3) x sqrt(3))R30 structure. Calculated vibrational frequencies, geometry and adsorption energies of the two systems agree well with experiment. We explain the large difference in adsorption energy for the two molecules, using a simple model involving the coupling between the Ru-d states and the molecular 2-pi and 5-sigma states.