her-overpotential

Calculate pH-corrected HER overpotentials from adsorption and Gibbs free energies.

181|20|Updated Apr 29, 2026

Search Tags:#catalyst #surface-science #electrochemistry #volcano-plot #gibbs-energy #overpotential #her

Ready to run

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

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: her-overpotential
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/analysis/her
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill her-overpotential

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This skill provides a structured approach to quantify and interpret the hydrogen evolution reaction overpotential for catalysts by combining adsorption energies, gas-phase references, and pH-corrected free energies.

Core Features & Use Cases

Quantitative descriptor: compute dG_H* from G(H), G(), and G(H2) to assess binding.
Parameter sensitivity: account for pH corrections and surface-site variations to compare catalyst performance.
Use Case: identify optimal catalysts by mapping dG_H* and eta_HER across candidate surfaces and environments.

Quick Start

Compute the dG_H* for a chosen surface and pH to evaluate HER activity on that catalyst.

Frequently Asked Questions about her-overpotential

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

FAQPage Schema

How do I calculate the HER overpotential from adsorption energies?▼

Mapping the HER overpotential involves computing dG_H* from G(*H), G(*), and G(H2) with pH-corrected free energies to identify optimal catalyst candidates across different surfaces.

What is the hydrogen binding energy descriptor dG_H* in volcano plots?▼

The dG_H* descriptor in volcano plots quantifies hydrogen binding strength on catalyst surfaces, derived from G(*H), G(*), and G(H2), to predict HER activity and identify optimal binding thermodynamics.

How does pH correction affect hydrogen evolution reaction free energy calculations?▼

pH correction adjusts the hydrogen evolution reaction free energies to reflect operating conditions, enabling accurate dG_H* and HER overpotential comparisons across different electrochemical environments and catalyst surfaces.

Do I need Gibbs energy calculations from geo_opt and freq steps to evaluate catalysts?▼

Yes, evaluating catalysts requires Gibbs energies from geo_opt, freq, and gibbs_energy steps, along with consistent gas-phase references for H and H2 and a valid adsorption-site model to calculate dG_H*.

Can I compare different surface adsorption sites for electrocatalyst optimization?▼

You can compare different surface adsorption sites by calculating dG_H* and HER overpotential variations across candidate surfaces, identifying optimal catalysts by mapping binding energies under varying pH conditions.

What are the limitations of using dG_H* as the sole descriptor for HER activity?▼

Using dG_H* as the sole descriptor for HER activity limits predictions to thermodynamic binding strength, omitting kinetic barriers and requiring consistent H and H2 gas-phase references to maintain surface model accuracy.