Расчёт энергии Гиббса для адсорбатов и газов

★ 7.5 · general

gibbs is a Claude Code skill that computes Gibbs free energy (G = E_DFT + ZPE − TS) for adsorbed species and gas-phase molecules using DFT geometry optimization and vibrational frequency data. It supports two thermodynamic modes: harmonic approximation for adsorbates on surface slabs — omitting translational and rotational entropy — and ideal-gas statistical mechanics for free molecules such as H₂, H₂O, CO₂, and N₂; the difference between modes reaches 0.3–0.6 eV for species like H₂O. Calculations run as a three-step workflow — geo_opt → freq → gibbs_energy — via the catgo_workflow_engine MCP tool or Python API, with low-frequency modes below 50 cm⁻¹ replaced by a cutoff value to prevent divergent entropy contributions. The skill is essential for computational catalysis researchers building reaction energy diagrams for OER, HER, CO2RR, and NRR: using raw DFT electronic energies instead introduces systematic errors of 0.2–0.5 eV per reaction step.