{ "id": "hdl:21.11165/4cat/32x1-99x6", "title": [ "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated Aldehydes" ], "description": [ "Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned in the original repository description but no TEM data files are included in the deposited dataset." ], "rdf_type": { "id": "VOC4CAT:0007001", "title": "heterogeneous catalysis" }, "keyword": [ "Chemistry", "Engineering", "Catalysis", "Heterogeneous catalysis", "Palladium catalyst", "Phosphorus modification", "Selective hydrogenation", "Cinnamyl alcohol", "Citral" ], "creator": [ { "name": [ "Rang, Fabian" ] }, { "name": [ "Hanf, Schirin" ] }, { "name": [ "Holtermann, Birger" ] }, { "name": [ "Eggeler, Yolita" ] }, { "name": [ "Barth, Simon" ] }, { "name": [ "Grunwaldt, Jan-Dierk" ] } ], "publisher": { "name": [ "NFDI4Cat Central Data Repository" ] }, "release_date": "2026-03-11", "dataset_distribution": [ { "access_URL": [ { "id": "https://hdl.handle.net/21.11165/4cat/32x1-99x6", "title": "Repository landing page" } ], "description": [ "Repository landing page providing access to the characterization and catalytic testing 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/32x1-99x6" }, { "notation": "doi:10.1021/ac0702802", "description": "Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's own publication)" } ], "was_generated_by": [ { "id": "coremeta4cat:CHAR_32x1-99x6_BET", "title": [ "BET surface area analysis (10 catalysts)" ], "description": [ "Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 m2/g, generally decreasing with increasing P loading (bet_results.txt)." ], "rdf_type": { "id": "ENM:0000064", "title": "BET analysis" }, "carried_out_by": [ { "id": "coremeta4cat:DEV_32x1-99x6_BET", "title": "BET surface area analyser", "description": "Instrument model not specified in the source dataset files." } ], "evaluated_entity": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", "title": "Pd/Al2O3", "description": "Pd on Al2O3, P-free reference" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", "title": "Pd/1P/Al2O3", "description": "Pd on Al2O3, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", "title": "Pd/2P/Al2O3", "description": "Pd on Al2O3, nominal 2 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3", "description": "Pd on Al2O3, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", "title": "Pd/4P/Al2O3", "description": "Pd on Al2O3, nominal 4 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", "title": "Pd/5P/Al2O3", "description": "Pd on Al2O3, nominal 5 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", "title": "Pd/SiO2", "description": "Pd on SiO2, P-free reference" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", "title": "Pd/1P/SiO2", "description": "Pd on SiO2, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2", "description": "Pd on SiO2, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", "title": "Pd/5P/SiO2", "description": "Pd on SiO2, nominal 5 wt% P" } ], "realized_plan": { "id": "coremeta4cat:CHAR_32x1-99x6_BET_method", "title": "N2 physisorption BET method", "description": "Standard N2 physisorption at liquid-nitrogen temperature (-196C), Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not explicitly stated in bet_results.txt; assumed standard BET convention." }, "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ], "activity_designator": "Characterization" }, { "id": "coremeta4cat:CHAR_32x1-99x6_DRIFT", "title": [ "DRIFT CO-adsorption spectroscopy (4 catalysts)" ], "description": [ "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); OriginPro 2023 used for analysis/plotting." ], "rdf_type": { "id": "CHMO:0000645", "title": "diffuse reflectance infrared Fourier transform spectroscopy" }, "carried_out_by": [ { "id": "coremeta4cat:DEV_32x1-99x6_DRIFT", "title": "FTIR spectrometer with DRIFT accessory", "description": "Instrument model not specified in the source dataset files." } ], "evaluated_entity": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", "title": "Pd/Al2O3", "description": "Pd on Al2O3, P-free reference" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3", "description": "Pd on Al2O3, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", "title": "Pd/SiO2", "description": "Pd on SiO2, P-free reference" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2", "description": "Pd on SiO2, nominal 3 wt% P" } ], "realized_plan": { "id": "coremeta4cat:CHAR_32x1-99x6_DRIFT_method", "title": "CO-adsorption DRIFT method", "description": "CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance)." }, "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ], "activity_designator": "Characterization" }, { "id": "coremeta4cat:CHAR_32x1-99x6_ICPAES", "title": [ "ICP-AES elemental composition analysis (8 catalysts)" ], "description": [ "Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, Pd/SiO2) were not analysed by ICP-AES." ], "rdf_type": { "id": "CHMO:0000267", "title": "inductively coupled plasma atomic emission spectroscopy" }, "carried_out_by": [ { "id": "coremeta4cat:DEV_32x1-99x6_ICPAES", "title": "ICP-AES spectrometer", "description": "Instrument model not specified in the source dataset files." } ], "evaluated_entity": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", "title": "Pd/1P/Al2O3", "description": "Pd on Al2O3, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", "title": "Pd/2P/Al2O3", "description": "Pd on Al2O3, nominal 2 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3", "description": "Pd on Al2O3, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", "title": "Pd/4P/Al2O3", "description": "Pd on Al2O3, nominal 4 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", "title": "Pd/5P/Al2O3", "description": "Pd on Al2O3, nominal 5 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", "title": "Pd/1P/SiO2", "description": "Pd on SiO2, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2", "description": "Pd on SiO2, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", "title": "Pd/5P/SiO2", "description": "Pd on SiO2, nominal 5 wt% P" } ], "realized_plan": { "id": "coremeta4cat:CHAR_32x1-99x6_ICPAES_method", "title": "ICP-AES elemental analysis method", "description": "Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt)." }, "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ], "activity_designator": "Characterization" }, { "id": "coremeta4cat:CHAR_32x1-99x6_IR", "title": [ "Infrared spectroscopy (6 catalysts)" ], "description": [ "Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance convention consistent with the DRIFT data." ], "rdf_type": { "id": "CHMO:0000630", "title": "infrared spectroscopy" }, "carried_out_by": [ { "id": "coremeta4cat:DEV_32x1-99x6_IR", "title": "FTIR spectrometer", "description": "Instrument model not specified in the source dataset files." } ], "evaluated_entity": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", "title": "Pd/1P/Al2O3", "description": "Pd on Al2O3, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3", "description": "Pd on Al2O3, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", "title": "Pd/5P/Al2O3", "description": "Pd on Al2O3, nominal 5 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", "title": "Pd/1P/SiO2", "description": "Pd on SiO2, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2", "description": "Pd on SiO2, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", "title": "Pd/5P/SiO2", "description": "Pd on SiO2, nominal 5 wt% P" } ], "realized_plan": { "id": "coremeta4cat:CHAR_32x1-99x6_IR_method", "title": "Infrared spectroscopy method", "description": "Wavenumber range ~400-3599 cm-1; pseudo-absorbance units." }, "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ], "activity_designator": "Characterization" }, { "id": "coremeta4cat:CHAR_32x1-99x6_PXRD", "title": [ "Powder XRD phase analysis (10 catalysts)" ], "description": [ "Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees." ], "rdf_type": { "id": "CHMO:0000158", "title": "powder X-ray diffraction" }, "carried_out_by": [ { "id": "coremeta4cat:DEV_32x1-99x6_PXRD", "title": "X-ray diffractometer", "description": "Instrument model not specified in the source dataset files." } ], "evaluated_entity": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", "title": "Pd/Al2O3", "description": "Pd on Al2O3, P-free reference" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", "title": "Pd/1P/Al2O3", "description": "Pd on Al2O3, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", "title": "Pd/2P/Al2O3", "description": "Pd on Al2O3, nominal 2 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3", "description": "Pd on Al2O3, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", "title": "Pd/4P/Al2O3", "description": "Pd on Al2O3, nominal 4 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", "title": "Pd/5P/Al2O3", "description": "Pd on Al2O3, nominal 5 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", "title": "Pd/SiO2", "description": "Pd on SiO2, P-free reference" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", "title": "Pd/1P/SiO2", "description": "Pd on SiO2, nominal 1 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2", "description": "Pd on SiO2, nominal 3 wt% P" }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", "title": "Pd/5P/SiO2", "description": "Pd on SiO2, nominal 5 wt% P" } ], "realized_plan": { "id": "coremeta4cat:CHAR_32x1-99x6_PXRD_method", "title": "Powder XRD measurement method", "description": "Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 sample based on the file series context (matches ICP sample FR507)." }, "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ], "activity_designator": "Characterization" } ], "is_about_activity": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3", "reaction_name": [ "selective hydrogenation of cinnamyl alcohol" ], "title": [ "Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts" ], "description": [ "Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL')." ], "rdf_type": { "id": "VOC4CAT:0000260", "title": "hydrogenation" }, "catalyst_type": [ "heterogeneous_catalysis" ], "catalyst_form": [ "supported" ], "used_catalyst": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", "title": "Pd/Al2O3", "description": "Pd on Al2O3 support, unmodified (P-free) reference catalyst", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 119.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", "title": "Pd/1P/Al2O3 (nominal 1 wt% P)", "description": "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 0.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", "title": "Pd/2P/Al2O3 (nominal 2 wt% P)", "description": "Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 116.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3 (nominal 3 wt% P)", "description": "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.5, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 105.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", "title": "Pd/4P/Al2O3 (nominal 4 wt% P)", "description": "Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 3.7, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 112.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", "title": "Pd/5P/Al2O3 (nominal 5 wt% P)", "description": "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.9, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 108.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] } ], "used_reactant": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate", "title": "cinnamyl alcohol", "rdf_type": { "id": "CHEBI:15554", "title": "cinnamyl alcohol" } }, { "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2", "title": "hydrogen", "rdf_type": { "id": "CHEBI:18276", "title": "molecular hydrogen" } } ], "used_reactor": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor", "title": "batch pressurized reactor", "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." } ], "reactor_temperature_range": [ { "min_value": 303.15, "max_value": 343.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", "unit": "https://qudt.org/vocab/unit/K", "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" } ], "experiment_pressure": [ { "value": 1.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Minimum pressure in the design space" }, { "value": 9.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Maximum pressure in the design space" } ], "product_identification_method": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id", "title": "Conversion/yield quantification", "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." } ], "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ] }, { "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2", "reaction_name": [ "selective hydrogenation of cinnamyl alcohol" ], "title": [ "Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts" ], "description": [ "Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL')." ], "rdf_type": { "id": "VOC4CAT:0000260", "title": "hydrogenation" }, "catalyst_type": [ "heterogeneous_catalysis" ], "catalyst_form": [ "supported" ], "used_catalyst": [ { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", "title": "Pd/SiO2", "description": "Pd on SiO2 support, unmodified (P-free) reference catalyst", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 126.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", "title": "Pd/1P/SiO2 (nominal 1 wt% P)", "description": "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 1.1, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2 (nominal 3 wt% P)", "description": "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 98.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", "title": "Pd/5P/SiO2 (nominal 5 wt% P)", "description": "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 72.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] } ], "used_reactant": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate", "title": "cinnamyl alcohol", "rdf_type": { "id": "CHEBI:15554", "title": "cinnamyl alcohol" } }, { "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2", "title": "hydrogen", "rdf_type": { "id": "CHEBI:18276", "title": "molecular hydrogen" } } ], "used_reactor": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor", "title": "batch pressurized reactor", "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." } ], "reactor_temperature_range": [ { "min_value": 303.15, "max_value": 343.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", "unit": "https://qudt.org/vocab/unit/K", "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" } ], "experiment_pressure": [ { "value": 1.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Minimum pressure in the design space" }, { "value": 9.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Maximum pressure in the design space" } ], "product_identification_method": [ { "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id", "title": "Conversion/yield quantification", "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." } ], "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ] }, { "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3", "reaction_name": [ "selective hydrogenation of citral" ], "title": [ "Selective hydrogenation of citral over Pd-P/Al2O3 catalysts" ], "description": [ "Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 15-85%, yield 15-65% across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral')." ], "rdf_type": { "id": "VOC4CAT:0000260", "title": "hydrogenation" }, "catalyst_type": [ "heterogeneous_catalysis" ], "catalyst_form": [ "supported" ], "used_catalyst": [ { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", "title": "Pd/1P/Al2O3 (nominal 1 wt% P)", "description": "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 0.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", "title": "Pd/3P/Al2O3 (nominal 3 wt% P)", "description": "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.5, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 105.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", "title": "Pd/5P/Al2O3 (nominal 5 wt% P)", "description": "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.9, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 108.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] } ], "used_reactant": [ { "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate", "title": "citral", "rdf_type": { "id": "CHEBI:29085", "title": "citral" } }, { "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2", "title": "hydrogen", "rdf_type": { "id": "CHEBI:18276", "title": "molecular hydrogen" } } ], "used_reactor": [ { "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor", "title": "batch pressurized reactor", "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." } ], "reactor_temperature_range": [ { "min_value": 303.15, "max_value": 343.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", "unit": "https://qudt.org/vocab/unit/K", "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" } ], "experiment_pressure": [ { "value": 1.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Minimum pressure in the design space" }, { "value": 9.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Maximum pressure in the design space" } ], "product_identification_method": [ { "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id", "title": "Conversion/yield quantification", "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." } ], "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ] }, { "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2", "reaction_name": [ "selective hydrogenation of citral" ], "title": [ "Selective hydrogenation of citral over Pd-P/SiO2 catalysts" ], "description": [ "Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral')." ], "rdf_type": { "id": "VOC4CAT:0000260", "title": "hydrogenation" }, "catalyst_type": [ "heterogeneous_catalysis" ], "catalyst_form": [ "supported" ], "used_catalyst": [ { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", "title": "Pd/1P/SiO2 (nominal 1 wt% P)", "description": "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 1.1, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 118.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", "title": "Pd/3P/SiO2 (nominal 3 wt% P)", "description": "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 1.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 2.6, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 98.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] }, { "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", "title": "Pd/5P/SiO2 (nominal 5 wt% P)", "description": "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", "has_physical_state": "SOLID", "has_quantitative_attribute": [ { "value": 2.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured Pd loading (icp_results.txt)" }, { "value": 4.8, "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", "unit": "https://qudt.org/vocab/unit/PERCENT", "description": "ICP-AES measured P loading (icp_results.txt)" }, { "value": 72.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", "unit": "https://qudt.org/vocab/unit/M2-PER-GM", "description": "BET specific surface area (bet_results.txt)" } ] } ], "used_reactant": [ { "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate", "title": "citral", "rdf_type": { "id": "CHEBI:29085", "title": "citral" } }, { "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2", "title": "hydrogen", "rdf_type": { "id": "CHEBI:18276", "title": "molecular hydrogen" } } ], "used_reactor": [ { "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor", "title": "batch pressurized reactor", "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." } ], "reactor_temperature_range": [ { "min_value": 303.15, "max_value": 343.15, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", "unit": "https://qudt.org/vocab/unit/K", "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" } ], "experiment_pressure": [ { "value": 1.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Minimum pressure in the design space" }, { "value": 9.0, "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", "unit": "https://qudt.org/vocab/unit/BAR", "description": "Maximum pressure in the design space" } ], "product_identification_method": [ { "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id", "title": "Conversion/yield quantification", "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." } ], "other_identifier": [ { "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" } ] } ], "is_about_entity": [ { "id": "coremeta4cat:CAT_32x1-99x6_all", "title": "10 Pd/P catalyst samples (Al2O3 and SiO2 supports)", "description": "Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES loading, BET surface area)." } ] }