adsorption-energy

Calculate adsorption energy from slab, slab+adsorbate, and gas-phase calculations.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #adsorption #dft #surface #energy #adsorbate #slab

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill adsorption-energy

💬 Prompt for ChatGPT / Claude Chat▼

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

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This Skill enables researchers to quantify how strongly a molecule binds to a surface by calculating adsorption energies using a standardized three-branch workflow.

Core Features & Use Cases

End-to-end workflow: three key calculations—slab+adsorbate, clean slab, and adsorbate gas—producing a consistent adsorption metric.
Consistent references: identical computational settings across all branches to ensure meaningful energy comparisons.
Site benchmarking: compare adsorption strengths across typical surface sites (top, bridge, hollow) and various adsorbates.

Quick Start

Create the three calculations (slab, slab+adsorbate, gas) and compute E_ads to compare adsorption strengths.

Frequently Asked Questions about adsorption-energy

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

FAQPage Schema

How do I calculate adsorption energy for a molecule on a surface using DFT?▼

Adsorption energy is calculated as E_ads = E(slab+adsorbate) - E(slab) - E(adsorbate_gas), combining three separate DFT geometry optimizations for the combined system, clean slab, and isolated gas-phase molecule.

What's the best way to compare adsorption strengths across different surface sites like top, bridge, and hollow?▼

Compare adsorption strengths by computing E_ads for each specific surface site (top, bridge, hollow) using identical computational settings across all branches, ensuring the energy differences reflect true binding site preferences.

Why do I need three separate calculations to compute adsorption energy?▼

Three calculations are required because accurate adsorption energy demands subtracting the clean slab and isolated adsorbate gas-phase reference energies from the combined slab+adsorbate system, all under consistent computational parameters.

Can I apply zero-point or Gibbs free energy corrections to my adsorption energy workflow?▼

Yes, the adsorption energy workflow supports applying zero-point energy or Gibbs corrections to the standard three-branch calculation, allowing you to obtain thermodynamically corrected adsorption energies beyond static DFT total energies.

How do I ensure consistent computational settings like ENCUT and k-points across adsorption energy calculations?▼

The workflow enforces identical computational settings—such as ENCUT, EDIFF, and k-points—across the slab, slab+adsorbate, and gas branches, using gamma-only k-points for the isolated gas molecule to ensure meaningful energy comparisons.

Does the adsorption energy workflow require gamma-only k-points for the isolated gas molecule?▼

Yes, the workflow requires gamma-only k-points for the isolated gas-phase adsorbate calculation while maintaining standard k-point meshes for the slab calculations, ensuring consistent and accurate reference energy subtraction.