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 5.4.4)

All data is grouped into six .zip files: CH4gas_H2Ogas.zip
                                         Models.zip
                                         Hydrogen_Adsorption.zip
                                         Methane_Activation.zip
                                         Water_Activation.zip
                                         Mathanol_Formation.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; 
except for the TS that the KPOINTS.txt and INCAR.txt are not included.  


Inside each zip file there are folders with the states that follow the Supporting Information notation: 
IS.#= Initial State; FS.# = Final State, TS.# = Transition State, where # is a number.

Description of the zip files

-CH4gas_H2Ogas.zip: DFT calculations of CH4 and H2O in gas phase

-Models.zip: Includes the DFT calculations of the following surfaces models: Cu(111),
             Ni(111), Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2

-Hydrogen_Adsorption.zip: Includes the DFT calculations of Hydrogen atom adsorbed on: Cu4.CeO2, 
                          Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2

-Methane_Activation.zip: Includes the DFT calculations of Methane adsorption and activation on: Cu(111),
                         Ni(111), Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2
                         Also, the intermediate states of the complete decomposition of CH4 are found.

-Water_Activation.zip: Includes the DFT calculations of Water adsorption and activation on: Cu(111),
                         Ni(111), Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2

-Methanol_Formation.zip: It contains all the relevant states for the formation of methanol from 
                         CH4 and O adsorbed on the Ni4.CeO2 and Ni3Cu1.CeO2 surfaces (see Figure 4 of the manuscript).