Theoretical Study of H Chemisorption on NiO Surface

Self-consistent Hartree-Fock and generalized valence-bond calculations for H chemisorption on a cluster model of a NiO(001) surface have been performed. In the cases where the H approaches over a surface Ni or O site, bond strengths of less than 0.65 eV are found. This is in contrast to those found at a surface Ni vacancy site where the bond strengths are 4.5-7.7 eV. The strong bonds are due to the formation of a singly occupied orbital in the surface complex.