Calculate OER overpotential from Gibbs free energies with pH corrections.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill oer-overpotential
Please help me install this Agent Skill. Skill: oer-overpotential Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/oer Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill oer-overpotential
Automates the calculation of the oxygen evolution reaction (OER) overpotential on surface catalysts by integrating a four-electron pathway with Gibbs free energies and pH corrections.
Run the OER overpotential workflow on your target surface to obtain eta_OER values across steps.
High-intent search queries and answers about installing and using this skill.
To calculate OER overpotential, compute Gibbs free energies for the *OH, *O, and *OOH intermediates along the four-electron pathway. This workflow evaluates each adsorbate step against gas-phase references to determine the potential-determining step and derive the final eta_OER value.
pH correction for oxygen evolution reaction overpotential calculations is applied by adjusting the CHE reference potentials. This ensures the computed Gibbs free energy steps remain consistent across different pH conditions, accurately reflecting the catalytic surface environment.
Identify the potential-determining step in a water oxidation pathway by calculating the Gibbs free energy difference for each intermediate transition (*OH, *O, *OOH). The step requiring the highest potential increase to become thermoneutral is the potential-determining step.
Yes, you can use an explicit Python API to automate Gibbs energy evaluation for electrochemistry workflows. The workflow integrates setup, optimization, and frequency analysis to compute free-energy steps and output OER overpotential values programmatically.
Yes, this OER overpotential workflow requires gas-phase references and surface adsorbates (*OH, *O, *OOH) for catalytic materials research. These references anchor the CHE model to accurately evaluate the four-electron pathway free-energy steps.
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