Theoretical study of dissociative adsorption of Cl2 on the Al surface

Kunihiro Mitsutake, Jun Yamauchi, Akira Sakai, Masaru Tsukada

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


The dissociative adsorption of Cl2 molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl2 onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl2 molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.

Original languageEnglish
Pages (from-to)106-112
Number of pages7
JournalSurface Science
Issue number2-3
Publication statusPublished - 1995 Feb 10
Externally publishedYes


  • Aluminium
  • Chemisorption
  • Chlorine
  • Density functional calculations
  • Low index single crystal surfaces
  • Metallic surfaces
  • Models of surface chemical reactions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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