In this repository are attached the raw data related to the manuscript: 
Shape-controlled pathways in the hydrogen production from ethanol steam reforming over ceria nanoparticles

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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 three .zip files: adsorbed_molecules.zip
                                           molecules_gas_phase.zip
                                           surfaces.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 

Description of the zip files

- surfaces.zip: It contains the 5 ceria surface models as described in the manuscript.

CeO2(111) --> CeO2(111) with 3x3 unit cell 
CeO2(100)-O --> CeO2(100) oxygen terminated with c(2x2) unit cell 
CeO2(100)-Mix --> CeO2(100) with a mixture of the O- and Ce- terminations (75% [(100)−O]-25% [(100)−Ce]) with c(2×2) unit cell 
Hydro-CeO2(100)-O --> Hydroxylated surface made of 3 dissociated water molecules on CeO2(100)-O
Hydro-CeO2(100)-Mix --> Hydroxylated surface made of 3 dissociated water molecules on CeO2(100)-Mix

- adsorbed_molecules.zip: It contains 13 folders with 10 kinds of ethoxy states, 2 ethylenedioxy and one
                                                                 ethylene on both surfaces of CeO2(111) and (100) and with different degree
                           of hydroxylation.

C2H5O-mI --> adsorbed monodentate standing up (SU) ethoxy on CeO2(111).
C2H5O-mII --> adsorbed monodentate laying down (LD) ethoxy on CeO2(111).
C2H5O-mIII --> adsorbed monodentate SU ethoxy on CeO2(100)-Mix.
C2H5O-bd --> adsorbed bidentate ethoxy on CeO2(100)-O.
C2H5O-mII-OHdiff --> same state as C2H5O-mII, but with an OH first-neighbour to the ethoxy.
C2H5O-LD-CeO2(100) --> adsorbed monodentate LD ethoxy on the bare CeO2(100)-O.
C2H5O-SU-CeO2(100) --> adsorbed monodentate SU ethoxy on the bare CeO2(100)-O.
C2H5O-LD+H2O-CeO2(100) --> adsorbed monodentate LD ethoxy on the CeO2(100)-O with a dissociated water molecule.
C2H5O-SU+H2O-CeO2(100) --> adsorbed monodentate SU ethoxy on the CeO2(100)-O with a dissociated water molecule.
C2H5O-SU.1+3H2O-CeO2(100) --> adsorbed monodentate SU ethoxy on the CeO2(100)-O with 3 dissociated water molecules. This state es less stable than C2H5O-mIII. 
ethylene-CeO2(111) --> adsorbed ethylene on a rich hidroxylated environment on CeO2(111).
ethylenedioxy-CeO2(111) --> adsorbed ethylenedioxy on a rich hidroxylated environment on CeO2(111).
ethylenedioxy-CeO2(100) --> adsorbed ethylenedioxy on a rich hidroxylated environment on CeO2(100)-O.

 
- molecules_gas_phase.zip: It contains the 2 folders with ethanol and water in the gas phase.