oer-overpotential

Calculate OER overpotential from Gibbs free energies with pH corrections.

181|20|Updated Apr 29, 2026

Search Tags:#mcp-workflow #electrochemistry #gibbs-energy #oer #overpotential #water-oxidation #ph-correction

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill oer-overpotential

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

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.

Core Features & Use Cases

Gibbs-energy based free-energy steps for each intermediate (*OH, *O, *OOH) to determine the potential-determining step.
pH-corrected overpotential calculations and CHE reference guidance for consistency across conditions.
End-to-end MCP workflow guidance including setup, optimization, frequency analysis, and Gibbs energy evaluation, plus an explicit Python API example.

Quick Start

Run the OER overpotential workflow on your target surface to obtain eta_OER values across steps.

Frequently Asked Questions about oer-overpotential

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I calculate OER overpotential on a catalytic surface?▼

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.

What is the best way to apply pH correction to oxygen evolution reaction overpotential calculations?▼

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.

How do I identify the potential-determining step in a four-electron water oxidation pathway?▼

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.

Can I use a Python API to automate Gibbs energy evaluation for electrochemistry workflows?▼

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.

Does this OER overpotential workflow require specific adsorbate references for catalytic materials research?▼

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.