catgo-gibbs-pipeline

You can calculate overpotentials and Gibbs free energies from VASP DFT results by running a per-species geo_opt → freq → Gibbs workflow. This computes adsorption and reaction ΔG values to determine the final electrochemical η for catalytic surfaces.

The computational hydrogen electrode (CHE) method relates proton-electron transfers to chemical potentials for catalysis reaction energy calculations. It applies CHE references to avoid O2 referencing pitfalls when assembling ΔG across HER, ORR, OER, CO2RR, and NRR steps.

To get Gibbs energies for adsorption, set up a frequency calculation workflow starting with a geo_opt-converged structure. The pipeline runs per-species geo_opt → freq → Gibbs to produce ΔG values and identify limiting steps in free-energy diagrams.

Yes, this Gibbs energy pipeline supports multiple electrocatalytic reactions including HER, ORR, OER, CO2RR, and NRR. It assembles ΔG_i across reaction steps to generate free-energy diagrams and calculate specific overpotentials for each catalytic study.

Yes, you need ASE installed as a dependency to run the catgo-gibbs-pipeline for DFT energy analysis. The workflow relies on ASE to handle structure manipulation and frequency calculations within the VASP-based geo_opt → freq → Gibbs pipeline.

You use CHE references instead of O2 for calculating electrochemical overpotentials to avoid referencing pitfalls associated with O2 chemical potentials. This approach accurately relates proton-electron transfers to derive thermodynamic limits across catalytic reaction steps.