In this repository are attached the raw data related to the manuscript: 
From Methane to Methanol: Pd-iC-CeO2 Catalysts Engineered for High Selectivity via Mechano-Chemical Synthesis

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The calculations were carried out using the slab−supercell approach,
with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version vasp 6.3.0)

The pseudopotentials used for each chemical element are:
PAW_PBE Ce_h 03Mar2005
PAW_PBE O 08Apr2002
PAW_PBE Pd_pv 28Jan2005
PAW_PBE C 08Apr2002
PAW_PBE H 15Jun2001

All data is organized into several .zip files. Each directory contains the following files: 
INCAR, CONTCAR, OUTCAR, KPOINTS, POSCAR, OSZICAR.

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.