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

Tatiana V. Pavlova; Boris V. Andryushechkin; Georgy M. Zhidomirov

doi:10.1021/acs.jpcc.5b11794

paper

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

arXiv:1903.11557 · doi:10.1021/acs.jpcc.5b11794

Abstract

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 (Cl $_{2}$ 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, Cl $_{2}$ , CuCl, CuCl $_{2}$ , 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.