A first-principles study of surface-dependent synergy between H2O and O2 on silver-based oxide semiconductors

This ZIP archive contains the complete dataset supporting the DFT study on the co-adsorption of O₂ and H₂O on Ag-based semiconductor surfaces (Ag₂MoO₄, Ag₃PO₄, Ag₂WO₄). The data consists of raw VASP calculation files organized in a hierarchical directory structure. Folders are arranged primarily by material, then by surface index, followed by the type of adsorbate(s) (O₂, H₂O, or co-adsorption), and finally by specific calculation or analysis type (e.g., geometry optimization, Charge Density Difference - CDD, LOBSTER analysis). Each calculation directory includes the standard VASP input files (INCAR, POSCAR, KPOINTS, POTCAR) and key output files (OUTCAR, vasprun.xml, CONTCAR), along with relevant submission scripts and post-processing analysis files where applicable.