# Catalysis Analysis

> Use when the task is to analyze catalysis-relevant quantities from DFT results, including adsorption energies, d-band center estimates, reaction barriers from NEB images, mode-specific catalyst-set ranking, adsorption or pathway selectivity comparisons, and compact markdown reports from finished calculations. Supports VASP, QE, and ABINIT-style energy inputs.

- Skill: `chatmaterials/catalysis-analysis` (Agent Skill, multi-file: 4 files)
- Install (CLI): `npx skillmds@latest add chatmaterials/catalysis-analysis`
- Raw SKILL.md: https://api.skillmd.com/api/skills/chatmaterials/catalysis-analysis/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Docs & Writing
- Author: chatmaterials (https://skillmd.com/u/chatmaterials)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/chatmaterials/catalysis-analysis

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# Catalysis Analysis

Use this skill for catalysis-oriented post-processing rather than generic workflow setup.

## When to use

- estimate adsorption energies from slab, adsorbate, and adsorbed calculations
- summarize a simple d-band center from projected DOS data
- estimate reaction barriers from NEB image sets
- rank multiple catalyst candidates in balanced, activity, poisoning-resistant, or descriptor modes
- compare adsorption selectivity between two adsorbates on the same slab
- compare selectivity between competing reaction pathways
- compare adsorption preference across multiple surface sites
- write a compact catalysis-analysis report from existing calculations

Supported backends:

- VASP-like directories with `OUTCAR`
- QE-like directories with `.out`
- ABINIT-like directories with `.abo`

## Use the bundled helpers

- `scripts/analyze_adsorption_energy.py`
  Estimate an adsorption energy from slab, adsorbate, and adsorbed states.
- `scripts/analyze_dband_center.py`
  Estimate total and occupied d-band centers from projected DOS data.
- `scripts/analyze_reaction_barrier.py`
  Estimate forward and reverse reaction barriers from a numbered image set.
- `scripts/compare_catalyst_set.py`
  Rank multiple catalyst cases with balanced, activity, poisoning-resistant, or descriptor heuristics.
- `scripts/compare_adsorbate_selectivity.py`
  Compare two adsorbates on the same slab and summarize the preferred binder.
- `scripts/compare_reaction_selectivity.py`
  Compare two competing NEB pathways and summarize the kinetically preferred path.
- `scripts/compare_surface_sites.py`
  Compare adsorption energies across multiple sites on the same slab.
- `scripts/export_catalysis_report.py`
  Export a markdown catalysis-analysis report.

## Guardrails

- Do not overinterpret adsorption energies without stating the reference states.
- Treat a simple d-band center as a descriptor, not a proof of catalytic activity.
- Distinguish reaction barriers from adsorption thermodynamics.