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Efficient Eley-Rideal reactions of H atoms with single Cl adsorbates on Au(111)

Density functional theory is used to construct an interaction model for H atoms with Cl over Au(111). Single-adsorbate Eley-Rideal reactions are investigated with quantum and quasiclassical methods. The reaction cross sections, amounting to 2–3   Å2, are much larger than for HD recombinations on metals. This can be traced to the adsorbed Cl being relatively far above the surface, the H-Cl interaction prevailing over the H-substrate attraction for a sizable range of impact parameters.

DOI:10.1103/PhysRevLett.89.268302

Voir en ligne : Phys. Rev. Lett. 89, 268302 (2002)