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Article

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

The Journal of Physical Chemistry C. 2016. Vol. 120. No. 5. P. 2829-2836.
T.V. Pavlova, B. V. Andryushechkin, G.M. Zhidomirov.

First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search method, we considered the elementary processes (Cl2 dissociation, adsorption, diffusion, association, and desorption) on the chlorinated Cu(111) surface. A systematic study of possible desorption pathways has been carried out for different species (Cl, Cl2, CuCl, CuCl2, and Cu) at various chlorine coverage. As a result, we concluded that chlorine monolayer irrespective of the coverage desorbs in the form of CuCl molecules from step edges.