In this repository are attached all raw data related to the manuscript: 
Controlled selectivity for ethanol steam reforming reaction over doped CeO2 surfaces: The role of gallium
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Spin-polarized DFT+D3 calculations were carried out using the slab−supercell approach,
with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version vasp.5.4.1)

All data is grouped into several .zip files

The notation of the states corresponds to the notation used in the manuscript.

In each directory contains the following files: INCAR, CONTCAR, OUTCAR, KPOINTS, POSCAR, OSZICAR and vdw_kernel.bindat

- CeO2.hydroxylated.surf.zip: DFT calculations corresponding to the models shown in Figure 4 (2 states): LD and SU.

- CeO2.non-hydroxylated.surf.zip: DFT calculations corresponding to the models shown in Figure S6 (3 states): LD, 
                                  SU and SU.tridentate

- CeGaO2.hydroxylated.surf.zip: DFT calculations corresponding to the models shown in Figure S9 (3 states): LD.H.Ce.Ga, 
                                LD.H.Ga (also Figure 4c) and SU.H.Ga

- references.zip: DFT relaxed states corresponding to ethanol and water in gas phase, the 3x3 
                  non hydroxylated surfaces: CeO2(111) and CeGaO2(111), i.e., Ce18O36.surface and Ce17GaO36H.surface, respectively.
                  Also, in this zip file the hydroxylated surfaces with one dissociated water molecule: Ce18O37.H2 and Ce17GaO37H3 
                  can be found.