Catalysis

Screening & volcano

Descriptor-based catalyst screening (d-band / adsorption heuristics plus CatKit slab probe) with an honest activity heuristic — candidates whose descriptors can't be computed get score None with a reason. Sabatier volcano curves come from a labelled two-leg analytic model, not an experiment.

Reaction networks

CO2 methanation, DRM, ammonia synthesis, WGS, methanol synthesis and OER with BEP scaling, rate-determining-step ID, volcano data and microkinetic coverages.

Campaign plan

campaign_plan assembles Atlas literature lookups, top screened candidates, a DOE grid, and fixed-bed reactor sizing with a cost estimate — budget-aware.