In this repository are attached the raw data related to the manuscript: 
Dynamic Response of Oxygen Vacancies on the Deacon Reaction over Reduced Single Crystalline CeO2-x(111) Surfaces 

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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 5.3.5 and 6.3.0)

All data is grouped into three .zip files: Surfaces_Models.zip
                                           Chlorine_Adsorption.zip
                                           Hydrogen_Adsorption.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, OSZICAR.txt and CONTCAR.jpg/png 

Description of the zip files

- Surfaces_Models.zip: It contains the 5 ceria (111) surface models as described in the manuscript.

CeO2.s3xs3 --> oxidized CeO2 with sqrt(3)xsqrt(3) unit cell 
CeO2-x.s3xs3 --> reduced CeO2, with 1 Oxygen vacancy, with sqrt(3)xsqrt(3) unit cell 
Ce7O12.s7xs7 --> reduced CeO2, with 1 Surface and 1 Subsurface Oxygen vacancies, with sqrt(7)xsqrt(7) unit cell 
Ce3O5.3x3 --> reduced CeO2, with 1 Surface and 2 Subsurface Oxygen vacancies, with 3x3 unit cell 
Ce2O3-CeO2.4x4 --> reduced CeO2 with a quintuple layer of Ce2O3 and a 4x4 unit cell 

- Chlorine_Adsorption.zip: It contains the 5 folders with Cl atoms adsorbed in the different models.
 
1Cl.CeO2.s3xs3 --> 1Cl atom adsorbed on CeO2.s3xs3
1Cl.CeO2-x.s3xs3 --> 1Cl atom adsorbed on CeO2-x.s3xs3
2Cl.Ce7O12.s7xs7 --> 2Cl atoms adsorbed on Ce7O12.s7xs7
3Cl.Ce3O5.3x3 --> 3Cl atoms adsorbed on Ce3O5.3x3
5Cl.Ce2O3-CeO2.4x4 --> 5Cl atoms adsorbed on Ce2O3-CeO2.4x4
 
- Hydrogen_Adsorption.zip: It contains the 3 folders with H atoms adsorbed in the different models.
 
2H.Ce7O12.s7xs7 --> 2H atoms adsorbed on Ce7O12.s7xs7
3H.Ce3O5.3x3 --> 3H atoms adsorbed on Ce3O5.3x3
5H.Ce2O3-CeO2.4x4 --> 5H atoms adsorbed on Ce2O3-CeO2.4x4