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name catalysis-analysis
description 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.

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.