In this repository are attached all raw data related to the manuscript: 
"Elucidating structure and function of Ni/La-doped-ceria catalysts for CO2 reduction by the reverse water gas shift reaction" 
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Spin-polarized DFT+U (U=4.5) calculations were carried out using the slab−supercell approach,
with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version vasp.5.3.5)

All data is grouped into several .zip files
In each directory contains the files: INCAR, CONTCAR, OUTCAR, KPOINTS, OSZICAR
except in the cases of transition states that do not include INCAR and KPOINTS files.

- references.zip: It is divided into two subdirectories,
                  # catalyst: DFT calculations corresponding to the models of Ni4nanoclusters 
                   on CeO2(111) and Ce2O3(0001) and Ni(111) surface  

                  # molecules_gas_phase:DFT calculations of H2O, CO, CO2 and H2 molecules in gas phase.
  
The following zip files correspond to the reaction pathways for the dissociation of carbon dioxide, CO2 -> CO + O,
the dissociation of the hydrogen molecule, H2 -> H + H on the model catalysts of Ni4.CeO2(111), Ni4.Ce2O3(0001)
and Ni(111) and the diffusion of an H atom on the models of Ni4 supported on ceria.

For each model, the initial state (IS), the final state (FS) and the transition state (TS) are included.

- CO2_to_CO+O.zip: IS, TS and FS for carbon dioxide dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111).

- H2_to_H+H.zip: IS, TS and FS for hydrogen dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111).

- H_diffusion.zip: IS, TS and FS for hydrogen diffusion pathway on Ni4.CeO2(111) and Ni4.Ce2O3(0001).