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Catalytic Reaction

A CatalyticReaction entry records a complete catalytic reaction measurement, including reactor setup, operating conditions, reagent feeds, and measured results such as conversions, selectivities, yields, and reaction rates.

Overview

This schema captures the full experimental context of a catalytic test:

  • Identification: reaction name, type, experimenter, location, lab ID
  • Reactor setup: reactor type, dimensions, volume
  • Reactor filling: catalyst loading, sieve fractions, diluent
  • Pretreatment: temperature programs, gas compositions before reaction
  • Reaction conditions: temperature, pressure, flow rates, space velocities, contact time, reagent feeds
  • Results: conversions, selectivities, yields, reaction rates, carbon balance

Typical Usage

  1. Create an entry: Upload an Excel/CSV data file, an HDF5 file, or create manually via the GUI
  2. Specify reactor setup: Document the reactor type, dimensions, and filling (catalyst mass, diluent)
  3. Record conditions: The parser extracts operating conditions (temperature, pressure, flow rates) from the data file
  4. View results: Conversions, selectivities, yields, and rates are automatically populated and plotted

Supported Data Formats

Reaction data can be populated from:

  • Excel/CSV with column headers: See the column header mapping for recognized headers (e.g. x CO2 (%), S_p methanol (%), set_temperature (K))
  • HDF5 files: From the automated Haber Reactor at Fritz-Haber-Institut Berlin (details)
  • Excel template: Use the CatalyticReaction template for single reactions, or CatalyticReactionCollection template for multiple
  • JSON archive: Create a .archive.json file with m_def: nomad_catalysis.schema_packages.catalysis.CatalyticReaction
  • GUI: Select "Catalytic Reaction" from the Catalysis ELN category

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