This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• README.txt: README text
• references.zip: DFT calculations corresponding to the models of Ni4 nanoclusters on CeO2(111) and Ce2O3(0001) and Ni(111) surface, and calculations of H2O, CO, CO2 and H2 molecules in gas phase.
• CO2_to_CO+O.zip: Initial state (IS), the final state (FS) and the transition state (TS) for carbon dioxide dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111).
• H2_to_H+H.zip: Initial state (IS), the final state (FS) and the transition state (TS) for hydrogen dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111).
• H_diffusion.zip: Initial state (IS), the final state (FS) and the transition state (TS) for hydrogen diffusion pathway on Ni4.CeO2(111) and Ni4.Ce2O3(0001).