This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

  • README.txt: Contains the description of the data uploaded to the repository.
  • Figure7a.zip: O2-activation at 3Clvac- Ce3O5(111)-(3x3)
  • Figure7b.zip: Adsorbed peroxo(O2ads)and atomic oxygen on top of Ce atom (Otop).
  • Figure8.zip: Re-oxidation process of 3Clvac-Ce3O5(111)-(3 x 3).
  • Figure9.zip: De-chlorination process of 3Clvac-Ce3O5(111)-(3 x 3)
  • FigureS12.zip: States corresponding to the diffusion from a VSSS to VSS to VS vacancy in CeO2(111), Ce3O5(111) and 3Clvac/Ce3O5(111)
  • FigureS13.zip: O2 specie adsorbed as a peroxo o superoxo on 3Clvac/Ce3O5.
  • FigureS14.zip: Atomic coordinates of the de-chlorination process from two adsorbed O2 species and three Cl adsorbed on oxygen vacancies
  • FigureS15.zip: Initial state (IS) and final state (FS) connecting two peroxo states.
  • FigureS17.zip: States corresponding to Cl atoms at 1/3 ML, 2/3 ML, and 1 ML in the (√3 × √3)R30° with 3 oxygen vacancies.