HER-relevant Mo complexes adsorbed on Cu(111) vs Ni(111) - MDPI Surfaces

This dataset contains density functional theory (DFT) calculations characterizing the adsorption and electrochemical stability of molybdenum-based species (Mo, H₃Mo, H₃MoOH, H₂Mo(OH)₂, and MoO(OH)₃) on Cu(111) and Ni(111) surfaces. It includes DFT-relaxed atomic structures (CIF files), adsorption energies, charge-transfer and bond-order analyses, simulated Raman spectra, thermally corrected relative Gibbs free energy profiles, and field-dependent (Pourbaix-style) electrochemical stability diagrams as functions of applied potential and pH. The data are organized by manuscript figure, with each folder providing the underlying CSV data, plotting scripts, and a README to reproduce the published figures.

Please note that figure numbering in this dataset follows the submitted manuscript available at Field-Dependent Redox Thermodynamics of MoOmHn Species on Cu(111) and Ni(111) Surfaces under Alkaline Hydrogen Evolution Conditions[v1] | Preprints.org and may differ from the final published paper after revisions. The full methodology for constructing the Pourbaix diagrams is documented at https://github.com/eliakim-k/Tessellated-Ab-Initio-Pourbaix-TAIP-analysis, and a detailed explanation of the cross-system eigenmode mapping is available at https://github.com/eliakim-k/Cross-System-Eigenmode-Mapping-CSEM.