INTERACTION MECHANISM OF N-2 WITH THE CR(110) SURFACE

The interaction:of N-2 With the Cr (110) surface is analyzed using the ab initio Hartree-Fock method and a Cr5N2 cluster. Our results indica te that the tilted state is energetically favored over perpendicular a dsorption. The Mulliken surface-->N-2 charge transfer, overlap populat ions as well as N-N distances increase in the tilted configuration. We also analyze the stretching frequencies, geometrical parameters, natu ral bond orbital populations, density of states, orbital energies,char ge-density distribution and orbital contours. We propose a model to ex plain the catalytic dissociation of N-2 On the Cr (110) surface.