Анализ электровосстановления CO2 на катализаторах

★ 7.5 · general

co2rr is a Claude Code skill that analyzes CO2 electroreduction (CO2RR) pathways and predicts catalyst selectivity toward CO, methanol, methane, or formic acid. It maps branching reaction networks through key intermediates — *COOH, *CO, *CHO, *COH, *CH2O, *CH3O, and *OCHO — and computes free energies using the computational hydrogen electrode (CHE) model. For each intermediate, the skill assembles a geo_opt → freq → gibbs_energy task chain with gas-phase references CO2, H2, H2O, and CO; pH shifts of −0.059·pH eV per proton-electron transfer step are applied explicitly. Designed for DFT studies of CO2RR on Cu(111) and other metal surfaces, it supports VASP with PBE, BEEF-vdW, or RPBE functionals and accounts for solvation effects via VASPsol to improve accuracy on polar intermediates such as *COOH and *CHO.