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" ################################################################################################## 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).