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First-principle density-functional calculations have been applied to studythe interaction of molecular chlorine with the (111) plane of copper. Usingtransition-state search method, we considered the elementary processes (Cl$_2$dissociation, adsorption, diffusion, association and desorption) on thechlorinated Cu(111) surface. A systematic study of possible desorption pathwayshas been carried out for different species (Cl, Cl$_2$, CuCl, CuCl$_2$, and Cu)at various chlorine coverage. As a result, we concluded that chlorine monolayerirrespective of the coverage desorbs in the form of CuCl molecules from stepedges.

First-Principle Study of Adsorption and Desorption of Chlorine on Cu(111) Surface. Does Chlorine or Copper Chloride Desorb?