{ "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)." } ] }