In this repository are attached all raw data related to the manuscript: 
The nature of the active sites on Ni/CeO2 catalysts for methane conversions
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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.5.3.5)

All data is grouped into several .zip files
Each directory could contain:
a. Vasp input and output files: POSCAR, CONTCAR, OSZICAR, OUTCAR, INCAR, KPOINTS, DOSCAR, CHGCAR
b. The output files of calculating bader charges: ACF.dat, AVF.dat and BCF.dat
c. The projected density of state (PDOS) on the d-orbtial of the Ni atom active site: dx2-y2.dat, dxy.dat, dxz.dat, dyz.dat and dz2.dat; and the total d band: dtot.dat. 


- cat.zip: DFT calculations corresponding to the 4 models of Ni nanoclusters on CeO2(111): Ni1, Ni4.2D, Ni13 and Ni5+1.step
           and the DFT calculations corresponding to the 4 models of Ni nanoclusters in gas phase: Ni1.gas, Ni4.2D.gas, Ni13.gas and Ni5+1.step.gas

- Ni1.CeO2.zip: DFT calculations corresponding to the methane adsorbed (CH4), dissociated (CH3+H) and transition (TS) states on Ni1.CeO2 catalyst. 

- Ni4.2D.CeO2.zip: DFT calculations corresponding to the methane adsorbed (CH4), dissociated (CH3+H) and transition (TS) states on Ni4.2D.CeO2 catalyst for 
                   the Cooperative and Non-Cooperative pathways defined in the manuscript.
  
- Ni13.CeO2.zip: DFT calculations corresponding to the methane adsorbed (CH4), dissociated (CH3+H) and transition (TS) states on the interface or terrace of the Ni13.CeO2 catalyst.

- Ni5+1.step.CeO2.zip: DFT calculations corresponding to the methane adsorbed (CH4), dissociated (CH3+H) and transition (TS) states on Ni5+1.step.CeO2 catalyst for 
                   the Cooperative and Non-Cooperative pathways defined in the manuscript.