QTNANO - Iridium-Based Materials as an Electrocatalyst in Computational Investigation of Their Performance for Hydrogen and Oxygen Evolution Reactions - ACS Applied Energy Materials, 2025

This dataset presents the primary computational inputs and outputs from the published work Iridium-Based Materials as Electrocatalysts: A Computational Investigation of Their Performance for the Hydrogen and Oxygen Evolution Reactions (DOI: 10.1021/acsaem.5c02853). The data are organized into the following categories:
1. bulk_phase: Includes calculations for metallic FCC Ir, rutile-like IrO₂, and corundum-like Ir₂O₃. This section features k-point convergence tests, stress–tensor evaluations, and analyses of the electronic density of states.
2. clean_surfaces: Contains analyses of the pristine surfaces Ir(111), Ir(100), IrO₂(110), IrO₂(100), Ir₂O₃(0001), and Ir₂O₃(10−10), including geometry optimizations, vibrational frequency calculations, work function determination, density of states characterization, and charge distribution assessments.
3. intermediates_on_substrates: Provides calculations for the adsorbed intermediates H, OH, O, and OOH on the surfaces Ir(111), Ir(100), IrO₂(110), IrO₂(100), Ir₂O₃(0001), and Ir₂O₃(10−10). This section includes geometry optimizations, vibrational frequency analyses, work function evaluation, electronic density of states, and charge analysis.
4. isolated_species: Contains gas-phase calculations for the isolated atoms and molecular species relevant to the reaction intermediates and substrate systems.