Расчёт перенапряжения реакции выделения водорода

★ 7.5 · general

her is a Claude Code skill that computes the hydrogen evolution reaction (HER) overpotential from the Gibbs adsorption free energy of *H using the Sabatier criterion: dG_H* ≈ 0 eV marks the optimal catalyst. The workflow spans three independent branches — clean slab, *H, and gas-phase H2 — totalling 7 tasks, each following a geo_opt → freq → gibbs_energy chain to properly capture zero-point energy and entropy contributions; substituting raw DFT energies for G introduces errors of ~0.2 eV. A Nernst-based pH correction shifts the free energy by −0.059·pH eV at 298 K. The skill is designed for screening HER catalysts, building volcano plots, and comparing surface activities — for reference, Pt(111) yields dG_H* ≈ −0.09 eV. Both an MCP interface via catgo_workflow_engine and a Python API via catgo.workflow are available.