Расчёт перенапряжения OER для катализаторов

★ 7.5 · general

oer is a Claude Code skill that calculates the overpotential of the oxygen evolution reaction (OER) via the 4-electron water oxidation pathway on surface catalysts. It computes Gibbs free energies for the *OH, *O, and *OOH intermediates using a geo_opt → freq → gibbs_energy chain, identifies the potential-determining step, and applies Nernst-based pH corrections of −0.059·pH eV per proton-transfer step. The full workflow runs in catgo with VASP as the DFT backend; the skill explicitly flags critical choices such as spin polarization for magnetic oxides (Co3O4, NiFe2O4), functional consistency across all intermediates, and optional solvation or dipole corrections for quantitative accuracy. It targets researchers modeling electrocatalytic water splitting on transition-metal oxide surfaces.