The preferential adsorption sites, bond lengths, and vibration frequencies for H on the Pd (001) surface are determined by use of the ab initio pseudopotential local-orbital method. From the calculated total energies we derive a coverage-dependent absorption energy in very good agreement with experiment. We establish that at low coverages (θ≤1), H occupies fourfold hollow sites. At higher coverages (1<θ≤2), islands of bridge-bonded H (local coverage θ=2) are predicted to coexist with regions of H in hollow sites.
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Tománek et al. (1986) studied this question.
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