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

• references.zip: This file includes the DFT calculations for two catalysts, Pd.CeO2 and PdiC.CeO2, as well as the molecules CH4, H2O2, and CH3OH in the gas phase.
• CH4_activation.zip: Contains the adsorbed molecular state of CH4 and the dissociated state of CH3+H on each catalyst
• H2O2_activation.zip: Includes the adsorbed molecular state of H2O2 and the dissociated state of OOH+H on each catalyst
• Langmuir-Hinshelwood_mechanism.zip: Features the stable states considered through the Langmuir-Hinshelwood mechanism on each catalyst, corresponding to the two mechanisms shown in Figure 8. There are six states for PdiC.CeO2 with folders named A to F, and nine states for Pd.CeO2 with folders named a to i.
• Eley-Rideal_mechanism.zip: Contains the stable states considered through the Langmuir-Hinshelwood mechanism for each catalyst, corresponding to the two mechanisms in Figure 9. There are three states, a, b, and c for PdiC.CeO2, and A, B, and C for Pd.CeO2.
• README.txt: Readme file, includes tge description of the uploaded data