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

Phys Rev Lett. 2002 Dec 23;89(26):268302. doi: 10.1103/PhysRevLett.89.268302. Epub 2002 Dec 10.

Abstract

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 A(2), 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.