By name: catalyst-screening description: Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)
Catalyst Screening
Skills Index
| 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) |
Overview
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.
Common Requirements
- Quantum ESPRESSO for DFT (SCF, NSCF, projwfc.x for PDOS)
- ASE for slab construction and structure manipulation
- MACE-torch for rapid adsorption energy screening (structure optimization)
- Python:
numpy,scipy,matplotlibfor analysis and plotting