--- 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).