Interaction mechanism of N2 with the Cr (110) surface

The interaction of N₂ with the Cr (110) surface is analyzed using the ab initio Hartree-Fock method and a Cr₅N₂ cluster. Our results indicate that the tilted state is energetically favored over perpendicular adsorption. The Mulliken surface-->N₂ charge transfer, overlap populations as well as N-N distances increase in the tilted configuration. We also analyze the stretching frequencies, geometrical parameters, natural bond orbital populations, density of states, orbital energies, charge-density distribution and orbital contours. We propose a model to explain the catalytic dissociation of N₂ on the Cr (110) surface.