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Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)
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Based on SOC occupation classification
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| name | catalyst-screening |
| description | Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations) |
| Skill | Description |
|---|---|
| d-band-center | d-band center analysis from projected DOS for catalyst ranking |
| scaling-relations | Linear scaling relations and volcano plots for electrocatalysis |
| overpotential | Electrocatalytic overpotential and free energy diagrams (OER/ORR/HER) |
These skills implement computational catalyst screening workflows based on descriptor-based approaches. The d-band center model (Norskov) connects electronic structure to adsorption energetics. Scaling relations reduce the multi-dimensional adsorption energy space to a single descriptor. Volcano plots identify optimal catalysts.
numpy, scipy, matplotlib for analysis and plotting