nrr-overpotential

Calculate NRR overpotential from Gibbs energy steps for catalyst surfaces.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #nrr #catalysis #electrochemistry #ammonia #overpotential #nitrogen-reduction

Ready to run

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

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

NRR overpotential calculations on catalyst surfaces streamline the evaluation of electrochemical nitrogen reduction reaction energetics, enabling rapid screening of catalysts.

Core Features & Use Cases

Full pathway analysis: compare distal, alternating, and enzymatic routes for NRR on a chosen surface.
Single-descriptor and multi-step workflows: compute dG_N2H and additional intermediate energies to assess activity and selectivity.
Integrated DAG workflow readiness: supports geometry optimization, frequency analysis, and Gibbs-energy evaluation in a reproducible pipeline.

Quick Start

Use the nrr skill to calculate overpotential from a provided set of Gibbs-energies for the target pathway.

Frequently Asked Questions about nrr-overpotential

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

FAQPage Schema

How do I calculate NRR overpotential for electrochemical ammonia synthesis on a catalyst surface?▼

To calculate NRR overpotential, you input the Gibbs energy steps for the target nitrogen reduction reaction pathway on your catalyst surface, and the tool evaluates the electrochemical energetics to determine the overpotential.

Can I compare distal and alternating NRR pathways using this overpotential calculator?▼

Yes, you can compare distal, alternating, and enzymatic NRR pathways by providing the respective Gibbs energy steps for each route, allowing you to identify the most energetically favorable mechanism on your chosen surface.

How do I apply pH corrections when calculating nitrogen reduction overpotential?▼

You can apply pH corrections during the nitrogen reduction overpotential calculation by adjusting the Gibbs energy evaluation, ensuring the electrochemical energetics accurately reflect the specific environmental conditions of your catalyst screening.

Do I need ISPIN=2 settings and gas-phase references to calculate NRR overpotential?▼

Yes, calculating NRR overpotential requires consistent gas-phase references and ISPIN=2 settings, along with accurate dG_N2H values, to ensure the Gibbs energy evaluation for the catalyst surface is physically correct.

Does this NRR overpotential tool integrate with geometry optimization and frequency analysis workflows?▼

Yes, the NRR overpotential tool supports integrated DAG workflows, allowing you to connect geometry optimization, frequency analysis, and Gibbs energy evaluation in a reproducible pipeline for comprehensive catalyst screening.

What is the best way to screen catalysts for ammonia synthesis using Gibbs energy evaluation?▼

The best way to screen catalysts is to use a single-descriptor or multi-step workflow that computes dG_N2H and additional intermediate energies, allowing you to rapidly assess the activity and selectivity of electrochemical nitrogen reduction.