Catalyst Sample

A CatalystSample entry describes a heterogeneous catalyst material, including its chemical composition, preparation method, and surface properties.

Overview

This schema captures all metadata needed to identify and reproduce a catalyst:

• Identification: name, lab ID, storing institution
• Composition: elemental composition with atomic and mass fractions, named components
• Preparation: method, preparator, institution
• Surface properties: BET surface area, dispersion, characterization method

Typical Usage

1. Register a catalyst: Create a CatalystSample entry — either manually via the GUI, by uploading a *CatalystSampleCollection.xlsx file, or as part of a combined *CatalysisCollection.xlsx upload
2. Fill composition: Add elemental composition entries (element, mass fraction, atomic fraction) and named components
3. Document preparation: Record the synthesis method, responsible person, and institution
4. Add surface data: Enter BET surface area and dispersion measurements
5. Reference from reactions: CatalyticReaction entries link back to the sample via the reactor filling section

Supported Data Formats

Catalyst samples can be created from:

• Excel/CSV: Upload a *CatalystSampleCollection.xlsx (or .csv) file using the template
• Combined collection: Include sample data in a *CatalysisCollection.xlsx file alongside reaction data
• JSON archive: Create a .archive.json file with m_def: nomad_catalysis.schema_packages.catalysis.CatalystSample
• GUI: Select "Catalyst Sample" from the Catalysis ELN category in NOMAD's schema picker

Related Schemas

• Referenced by: Catalytic Reaction (via reactor filling sample reference)
• Created by: Collection Parser (batch creation from Excel)

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See the full auto-generated schema documentation for detailed property tables, types, units, and inheritance.