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

• CH4gas_H2Ogas.zip: DFT calculations of CH4 and H2O in gas phase
• Models.zip: Includes the DFT calculations of the following surfaces models: Cu(111), Ni(111), Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2
• Methane_Activation.zip: Includes the DFT calculations of Methane adsorption and activation on: Cu(111), Ni(111), Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2. Also, the intermediate states of the complete decomposition of CH4 are found.
• Hydrogen_Adsorption.zip: Includes the DFT calculations of Hydrogen atom adsorbed on: Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2
• Water_Activation.zip: Includes the DFT calculations of Water adsorption and activation on: Cu(111), Ni(111), Cu4.CeO2, Ni4.CeO2, Ni1Cu3.CeO2, Ni2Cu2.CeO2 and Ni3Cu1.CeO2
• Methanol_Formation.zip: It contains all the relevant states for the formation of methanol from CH4 and O adsorbed on the Ni4.CeO2 and Ni3Cu1.CeO2 surfaces (see Figure 4 of the manuscript).
• README.txt: Readme file with the relevant data description