---
id: hdl:21.11165/4cat/2d6m-exeb
title:
- 'Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel'
description:
- 'Steady-state methanation kinetics screening dataset covering 16 valid experimental runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20
  -- Exp1, Exp5, Exp6, Exp10 excluded by the data providers, see ReadMe.txt) over 16 distinct supported
  Ni catalysts (Al2O3, SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed
  reactors. Three reaction types were studied depending on feed gas composition: CO methanation (4 runs),
  CO2 methanation (8 runs), and mixed CO/CO2 co-methanation (4 runs). Conversion was determined from outlet
  gas composition analysis. Related publication: DOI 10.1021/acs.iecr.1c00389.'
rdf_type:
  id: VOC4CAT:0007001
  title: heterogeneous catalysis
keyword:
- Chemistry
- Catalysis
- Heterogeneous catalysis
- CO methanation
- CO2 methanation
- Nickel catalyst
- Fixed-bed reactor
creator:
- name:
  - 'Schmider, Daniel'
- name:
  - 'Maier, Lubow'
- name:
  - 'Deutschmann, Olaf'
publisher:
  name:
  - NFDI4Cat Central Data Repository
dataset_distribution:
- access_URL:
  - id: https://hdl.handle.net/21.11165/4cat/2d6m-exeb
    title: Repository landing page
  description:
  - Repository landing page providing access to the per-experiment CSV/JSON data files.
  licence:
    id: https://creativecommons.org/licenses/by/4.0/
    title: CC BY 4.0
other_identifier:
- notation: https://hdl.handle.net/21.11165/4cat/2d6m-exeb
- notation: doi:10.1021/acs.iecr.1c00389
  description: Related publication DOI
was_generated_by:
- id: coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis
  title:
  - Outlet gas composition analysis (all 16 runs)
  description:
  - 'Steady-state outlet gas composition analysis used to determine CO/CO2 conversion for all 16 catalyst
    screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: Exp7, 8, 9, 13, 14, 15, 16, 17; mixed
    CO/CO2 methanation: Exp11, 18, 19, 20). Dataset files do not name a specific instrument model; gas
    chromatography is the standard analytical method for this reaction class and is assumed here.'
  rdf_type:
    id: VOC4CAT:0000130
    title: gas chromatography
  carried_out_by:
  - id: coremeta4cat:DEV_2d6m-exeb_GC
    title: gas chromatograph
    description: Instrument model not specified in the source dataset files.
  evaluated_entity:
  - id: coremeta4cat:CAT_2d6m-exeb_all
    title: 16 supported Ni catalyst samples (this screening series)
    description: 'Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%,
      screened for CO methanation, CO2 methanation, and mixed CO/CO2 methanation (see the corresponding
      CatalyticReaction entries for per-catalyst detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation,
      coremeta4cat:REAC_2d6m-exeb_CO2_methanation, coremeta4cat:REAC_2d6m-exeb_mixed_methanation).'
  realized_plan:
    id: coremeta4cat:CHAR_2d6m-exeb_GC_method
    title: Outlet gas GC method
    description: Analytical protocol for determining reactant/product mole fractions from the reactor
      outlet stream. Method parameters not specified in the source dataset files.
  other_identifier:
  - notation: doi:10.1021/acs.iecr.1c00389
    description: Related publication DOI
  activity_designator: Characterization
is_about_activity:
- id: coremeta4cat:REAC_2d6m-exeb_CO_methanation
  reaction_name:
  - CO methanation
  title:
  - CO methanation catalyst screening (4 Ni catalysts)
  description:
  - 'Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni catalysts (Al2O3, SiO2,
    ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs).
    Steady-state CO conversion measured as a function of superficial velocity and temperature. Source
    runs: Exp2, Exp3, Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in all
    four runs.'
  rdf_type:
    id: VOC4CAT:0007010
    title: CO methanation
  catalyst_type:
  - heterogeneous_catalysis
  catalyst_form:
  - supported
  used_catalyst:
  - id: coremeta4cat:CAT_2d6m-exeb_Exp2
    title: 20 wt% Ni/Al2O3 (Exp2)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 20.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp2_metadata.json: catalyst.metal_loading)'
    - value: 630.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)'
    - value: 14.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)'
    - value: 0.5
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp2_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp3
    title: 20 wt% Ni/Al2O3 (Exp3)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 20.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp3_metadata.json: catalyst.metal_loading)'
    - value: 375.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)'
    - value: 3.56
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)'
    - value: 0.2
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp3_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp4
    title: 10 wt% Ni/SiO2 (Exp4)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 10.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp4_metadata.json: catalyst.metal_loading)'
    - value: 265.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)'
    - value: 2.81
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)'
    - value: 0.05
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp4_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp12
    title: 10 wt% Ni/ZrO2 (Exp12)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 10.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp12_metadata.json: catalyst.metal_loading)'
    - value: 265.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)'
    - value: 3.06
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)'
    - value: 0.05
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp12_metadata.json: catalyst.mass)'
  used_reactant:
  - id: coremeta4cat:REAC_2d6m-exeb_CO
    title: carbon monoxide
    rdf_type:
      id: CHEBI:17245
      title: carbon monoxide
    has_concentration:
    - value: 1.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO)
  - id: coremeta4cat:REAC_2d6m-exeb_H2
    title: hydrogen
    rdf_type:
      id: CHEBI:18276
      title: molecular hydrogen
    has_concentration:
    - value: 50.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed H2 mole fraction ranges 50-75% across the 4 runs
  used_reactor:
  - id: coremeta4cat:REAC_2d6m-exeb_CO_reactor
    title: isothermal cylindrical fixed-bed reactors
    description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, isothermal operation.
  reactor_temperature_range:
  - min_value: 423.0
    max_value: 874.6
    has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature
    unit: https://qudt.org/vocab/unit/K
    description: Overall temperature range explored across all 4 CO methanation runs
  experiment_pressure:
  - value: 100.0
    has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure
    unit: https://qudt.org/vocab/unit/KiloPA
    description: ~100-101.3 kPa in all 4 runs
  product_identification_method:
  - id: coremeta4cat:REAC_2d6m-exeb_CO_product_id
    title: CO conversion from outlet gas composition
    description: CO conversion (dimensionless, 0-1) calculated from inlet and outlet CO concentrations.
      Specific analytical instrument not stated in dataset files; gas chromatography is the standard method
      for this reaction.
  other_identifier:
  - notation: doi:10.1021/acs.iecr.1c00389
    description: Related publication DOI
- id: coremeta4cat:REAC_2d6m-exeb_CO2_methanation
  reaction_name:
  - CO2 methanation
  title:
  - CO2 methanation catalyst screening (8 Ni catalysts)
  description:
  - 'Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported Ni catalysts (Al2O3,
    SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius
    3-10 mm across runs). Steady-state CO2 conversion measured as a function of superficial velocity and
    temperature. Source runs: Exp7, Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4
    x2, Ni/ZrO2, Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier
    within this series).'
  rdf_type:
    id: VOC4CAT:0007011
    title: CO2 methanation
  catalyst_type:
  - heterogeneous_catalysis
  catalyst_form:
  - supported
  used_catalyst:
  - id: coremeta4cat:CAT_2d6m-exeb_Exp7
    title: 10 wt% Ni/MgAl2O4 (Exp7)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 10.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp7_metadata.json: catalyst.metal_loading)'
    - value: 335.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)'
    - value: 4.55
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)'
    - value: 1.2
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp7_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp8
    title: 20 wt% Ni/Al2O3 (Exp8)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 20.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp8_metadata.json: catalyst.metal_loading)'
    - value: 375.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)'
    - value: 3.56
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)'
    - value: 0.2
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp8_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp9
    title: 40.8 wt% Ni/Al2O3 (Exp9)
    description: High Ni-loading Al2O3-supported catalyst; this run also used an elevated feed pressure
      of 800 kPa, an outlier relative to the other runs in this series (~100-101.3 kPa).
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 40.8
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp9_metadata.json: catalyst.metal_loading)'
    - value: 175.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)'
    - value: 8.28
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)'
    - value: 0.025
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp9_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp13
    title: 10 wt% Ni/ZrO2 (Exp13)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 10.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp13_metadata.json: catalyst.metal_loading)'
    - value: 265.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)'
    - value: 3.06
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)'
    - value: 0.05
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp13_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp14
    title: 10 wt% Ni/SiO2 (Exp14)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 10.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp14_metadata.json: catalyst.metal_loading)'
    - value: 265.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)'
    - value: 2.81
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)'
    - value: 0.05
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp14_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp15
    title: 20 wt% Ni/Al2O3 (Exp15)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 20.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp15_metadata.json: catalyst.metal_loading)'
    - value: 750.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)'
    - value: 1.76
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp15_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp16
    title: 15 wt% Ni/Al2O3 (Exp16)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 15.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp16_metadata.json: catalyst.metal_loading)'
    - value: 630.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)'
    - value: 8.72
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)'
    - value: 0.3
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp16_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp17
    title: 10 wt% Ni/MgAl2O4 (Exp17)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 10.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp17_metadata.json: catalyst.metal_loading)'
    - value: 335.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)'
    - value: 3.84
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)'
    - value: 1.2
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp17_metadata.json: catalyst.mass)'
  used_reactant:
  - id: coremeta4cat:REAC_2d6m-exeb_CO2
    title: carbon dioxide
    rdf_type:
      id: CHEBI:16526
      title: carbon dioxide
    has_concentration:
    - value: 1.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2)
  - id: coremeta4cat:REAC_2d6m-exeb_H2_CO2series
    title: hydrogen
    rdf_type:
      id: CHEBI:18276
      title: molecular hydrogen
    has_concentration:
    - value: 5.1
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs
  used_reactor:
  - id: coremeta4cat:REAC_2d6m-exeb_CO2_reactor
    title: isothermal cylindrical fixed-bed reactors
    description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, isothermal operation.
  reactor_temperature_range:
  - min_value: 405.1
    max_value: 1114.4
    has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature
    unit: https://qudt.org/vocab/unit/K
    description: Overall temperature range explored across all 8 CO2 methanation runs
  experiment_pressure:
  - value: 100.0
    has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure
    unit: https://qudt.org/vocab/unit/KiloPA
    description: ~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst description)
  product_identification_method:
  - id: coremeta4cat:REAC_2d6m-exeb_CO2_product_id
    title: CO2 conversion from outlet gas composition
    description: CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet CO2 concentrations.
      Specific analytical instrument not stated in dataset files; gas chromatography is the standard method
      for this reaction.
  other_identifier:
  - notation: doi:10.1021/acs.iecr.1c00389
    description: Related publication DOI
- id: coremeta4cat:REAC_2d6m-exeb_mixed_methanation
  reaction_name:
  - CO/CO2 co-methanation
  title:
  - Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts)
  description:
  - 'Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + 4H2 -> CH4 + 2H2O)
    screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 supports; 5 wt% Ni in all 4) in cylindrical
    isothermal fixed-bed reactors (radius 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion
    measured as a function of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19,
    Exp20. Total pressure ~100 kPa in all four runs.'
  rdf_type:
    id: VOC4CAT:0007010
    title: CO methanation
  catalyst_type:
  - heterogeneous_catalysis
  catalyst_form:
  - supported
  used_catalyst:
  - id: coremeta4cat:CAT_2d6m-exeb_Exp11
    title: 5 wt% Ni/ZrO2 (Exp11)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 5.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp11_metadata.json: catalyst.metal_loading)'
    - value: 220.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)'
    - value: 1.826
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)'
    - value: 0.15
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp11_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp18
    title: 5 wt% Ni/SiO2 (Exp18)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 5.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp18_metadata.json: catalyst.metal_loading)'
    - value: 3000.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)'
    - value: 1.1
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)'
    - value: 0.18
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp18_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp19
    title: 5 wt% Ni/TiO2 (Exp19)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 5.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp19_metadata.json: catalyst.metal_loading)'
    - value: 630.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)'
    - value: 14.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)'
    - value: 0.15
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp19_metadata.json: catalyst.mass)'
  - id: coremeta4cat:CAT_2d6m-exeb_Exp20
    title: 5 wt% Ni/Al2O3 (Exp20)
    has_physical_state: SOLID
    has_quantitative_attribute:
    - value: 5.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: 'Ni loading (Exp20_metadata.json: catalyst.metal_loading)'
    - value: 220.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/Length
      unit: https://qudt.org/vocab/unit/MicroM
      description: 'Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)'
    - value: 0.897
      has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea
      unit: https://qudt.org/vocab/unit/M2-PER-GM
      description: 'BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)'
    - value: 0.15
      has_quantity_type: http://qudt.org/vocab/quantitykind/Mass
      unit: https://qudt.org/vocab/unit/GM
      description: 'Catalyst bed mass (Exp20_metadata.json: catalyst.mass)'
  used_reactant:
  - id: coremeta4cat:REAC_2d6m-exeb_CO_mixed
    title: carbon monoxide
    rdf_type:
      id: CHEBI:17245
      title: carbon monoxide
    has_concentration:
    - value: 0.6
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18
  - id: coremeta4cat:REAC_2d6m-exeb_CO2_mixed
    title: carbon dioxide
    rdf_type:
      id: CHEBI:16526
      title: carbon dioxide
    has_concentration:
    - value: 6.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed CO2 mole fraction ranges 6-17% across the 4 runs
  - id: coremeta4cat:REAC_2d6m-exeb_H2_mixed
    title: hydrogen
    rdf_type:
      id: CHEBI:18276
      title: molecular hydrogen
    has_concentration:
    - value: 57.0
      has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction
      unit: https://qudt.org/vocab/unit/PERCENT
      description: Feed H2 mole fraction ranges 57-88% across the 4 runs
  used_reactor:
  - id: coremeta4cat:REAC_2d6m-exeb_mixed_reactor
    title: isothermal cylindrical fixed-bed reactors
    description: Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, isothermal operation.
  reactor_temperature_range:
  - min_value: 428.3
    max_value: 672.2
    has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature
    unit: https://qudt.org/vocab/unit/K
    description: Overall temperature range explored across all 4 mixed CO/CO2 methanation runs
  experiment_pressure:
  - value: 100.0
    has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure
    unit: https://qudt.org/vocab/unit/KiloPA
    description: ~100 kPa in all 4 runs
  product_identification_method:
  - id: coremeta4cat:REAC_2d6m-exeb_mixed_product_id
    title: CO and CO2 conversion from outlet gas composition
    description: CO and CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet gas concentrations.
      Specific analytical instrument not stated in dataset files; gas chromatography is the standard method
      for this reaction.
  other_identifier:
  - notation: doi:10.1021/acs.iecr.1c00389
    description: Related publication DOI
is_about_entity:
- id: coremeta4cat:CAT_2d6m-exeb_all
  title: 16 supported Ni catalyst samples (this screening series)
  description: Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%.
    See used_catalyst under is_about_activity above for per-sample detail (particle size, BET surface
    area, catalyst mass).