| 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.
