Charge Densities and Binding Energies in Hydrogen Chemisorption

The chemisorption of hydrogen on metals is treated by a self-consistent calculation. Three-dimensional charge densities, interaction energies, and dipole moments are given as a function of position of the hydrogen adatoms. The results are compared with experiment. The experimental picture of a dissociated adsorbate of small dipole moment is substantiated, and the calculations are consistent with the observation that hydrogen field desorbs together with the surface atoms of the substrate.