PICTURE OF ADSORPTION AND DESORPTION OF HYDROGEN EMERGING FROM SELF-CONSISTENT MODEL CALCULATIONS

On the basis of self-consistent model calculations of the electronic structure of atomic hydrogen on and in jellium and of molecular hydrogen in jellium, a picture of hydrogen dissociation and recombination on surfaces is inferred. It is shown that because the antibonding H2 molecular orbital starts getting filled at rather large distances from the surface, where typically the substrate-adsorbate interaction is still small, the dissociative adsorption of H2 is expected to be connected with an activation barrier. A brief account is also given for new self-consistent results for an H2 molecule standing upright on a jellium surface. © 1979.