Расчёт активности катализаторов для синтеза аммиака (NRR)

★ 7.5 · general

nrr is a Claude Code skill that calculates the overpotential for the nitrogen reduction reaction (NRR) and ammonia synthesis on catalytic surfaces. It supports distal, alternating, and enzymatic six-electron transfer pathways, computing free energies of intermediates (*N2H, *NNH2, *N, *NH, *NH2) via the computational hydrogen electrode (CHE) convention with a Nernst pH correction of −0.059 eV per pH unit. Calculations run through the catgo_catalysis tool with action="nrr": only dG_N2H is required for a single-descriptor estimate, while full pathway analysis accepts energies for all intermediates. The skill enforces ISPIN=2 for spin-dependent surfaces such as Fe(110) and Mo-based catalysts, flags functional consistency across all intermediates, and prompts comparison with competing HER activity. It is designed for computational chemists and materials scientists modeling electrochemical N2 fixation with DFT/VASP workflows.