Datasets:

ClarusC64
/

nano-syn-catalytic-nanoparticle-activation-failure-v0.1

id string	catalyst_system string	support_material string	metal string	metal_loading_wt_pct float64	reactor_temp_c int64	space_velocity_h1 int64	reactant_conversion_pct int64	selectivity_pct int64	in_situ_xrd_crystallite_size_nm float64	bet_surface_area_m2g int64	sintering_indicator float64	activation_coherence_score float64	decoupling_flag int64	decoupling_type string	activity_loss_horizon_hr int64	sintering_risk float64	stabilization_intervention_set string	notes string	constraints string	gold_checklist string
CNAF-001	Pt/Al2O3 CO oxidation	Al2O3	Pt	1	220	60,000	92	95	2.1	180	0.05	0.93	0	none	120	0.1	none	stable activation	<=280 words	score+flag+type+horizon+risk+fix
CNAF-002	Pt/Al2O3 CO oxidation	Al2O3	Pt	1	240	60,000	90	94	2.6	175	0.1	0.86	0	none	90	0.18	tighten temp control; verify feed purity	minor drift	<=280 words	score+flag+type+horizon+risk+fix
CNAF-003	Ni/SiO2 methanation	SiO2	Ni	10	380	20,000	84	88	6.4	120	0.35	0.7	1	structure-decoupling	48	0.52	lower peak temp; add steam; staged ramp	crystallite growth rising	<=280 words	score+flag+type+horizon+risk+fix
CNAF-004	Cu/ZnO methanol synthesis	ZnO	Cu	20	250	12,000	72	80	9.2	85	0.48	0.62	1	activity-decoupling	24	0.66	reduce severity; add stabilizer; check reduction protocol	conversion drops despite stable ops	<=280 words	score+flag+type+horizon+risk+fix
CNAF-005	Pt/C propane dehydrogenation	C	Pt	0.5	520	8,000	60	78	12.8	650	0.62	0.54	1	sintering-driven-collapse	8	0.82	immediate cool-down; add promoter; reduce O2 exposure	rapid sintering onset	<=280 words	score+flag+type+horizon+risk+fix
CNAF-006	Pd/Al2O3 hydrogenation	Al2O3	Pd	2	180	30,000	66	90	10.5	140	0.58	0.5	1	multi-decoupling	12	0.78	halt run; re-dispersion step; re-characterize; revise ramp	collapse building	<=280 words	score+flag+type+horizon+risk+fix

Goal

Predict catalytic activation failure.

This is the failure mode where
nanoparticles sinter or restructure
and activity collapses.

The key signal

Conversion and structure metrics
stop moving together.

Inputs

reactor temperature
space velocity
conversion and selectivity
in situ XRD crystallite size
BET surface area
sintering indicator

Required outputs

activation_coherence_score
decoupling_flag
decoupling_type
activity_loss_horizon_hr
sintering_risk
stabilization_intervention_set

Decoupling types

structure-decoupling
crystallite size grows while ops look stable
activity-decoupling
conversion collapses without a single threshold breach
sintering-driven-collapse
rapid restructuring dominates
multi-decoupling
multiple failure surfaces at once

Use cases

catalyst QA and commissioning
early warning during activation ramps
run-time stability monitoring
substitution and stabilization planning

Evaluation

The scorer checks:

required fields present
coherence and risk in 0 to 1 form
flag in 0 or 1 form
horizon present as hours
a named decoupling type

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