菜单
Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)
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基于 SOC 职业分类
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
| 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