In this repository are attached the raw data related to the manuscript: 
Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO2−x(111):
Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine
 

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The calculations were carried out using the slab−supercell approach,
with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version 5.4.4 and 6.3.0)

All data is grouped into several .zip files: Figure7a.zip
                                             Figure7b.zip
                                             Figure8.zip
                                             Figure9.zip
                                             FigureS12.zip
                                             FigureS13.zip
                                             FigureS14.zip
                                             FigureS15.zip
                                             FigureS17.zip
                                              

Each directory found inside the zip files contains the following vasp inputs and outputs: 
INCAR.txt, CONTCAR.txt, OUTCAR.txt, KPOINTS.txt, POSCAR.txt, and OSZICAR.txt
except FigureS14.zip which has only POSCAR-*.txt 

The name of each .zip file corresponds to the figures of the main article (Figure 7, 8 and 9) and the supporting information (Figure S12, S13, S14, S15, S17).

Description of the zip files

- Figure7a.zip:O2-activation at 3Clvac- Ce3O5(111)-(3x3). States belonging to the energy diffusion path of the oxygen vacancy from the third oxygen layer (VSSS) to the surface (VS) of 3Clvac-Ce3O5(111) and the adsorption state on the oxygen vacancy (peroxo species).

- Figure7b.zip: Adsorbed peroxo(O2ads)and atomic oxygen on top of Ce atom (Otop) states. 

- Figure8.zip: Re-oxidation process of 3Clvac-Ce3O5(111)-(3 x 3). The first step is the diffusion of an oxygen vacancy VO,SSS (O2+VOSSS) to two different VO,SS (O2+VOSS.red/blue_path). Then O2 dissociates and fills in the VO,SS.

- Figure9.zip: De-chlorination process of 3Clvac-Ce3O5(111)-(3 x 3). Two peroxo species at the surface (3Clvac+2O2) displace Clvac to the Cltop (2Clvac+Cltop+2O+O2). Subsequently, the two Cltop (Clvac+2Cltop+4O)species recombine to form the desired product Cl2 (Clvac+Cl2gas+4O). 

- 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.