@prefix CHEBI: . @prefix CHMO: . @prefix ENM: . @prefix OBI: . @prefix RO: . @prefix RXNO: . @prefix SIO: . @prefix VOC4CAT: . @prefix adms: . @prefix coremeta4cat: . @prefix dcat: . @prefix dcterms: . @prefix foaf: . @prefix prov: . @prefix qudt: . @prefix schema1: . @prefix skos: . @prefix xsd: . ENM:0000064 a schema1:DefinedTerm ; schema1:name "BET analysis" . CHMO:0000158 a schema1:DefinedTerm ; schema1:name "powder X-ray diffraction" . CHMO:0000267 a schema1:DefinedTerm ; schema1:name "inductively coupled plasma atomic emission spectroscopy" . CHMO:0000630 a schema1:DefinedTerm ; schema1:name "infrared spectroscopy" . CHMO:0000645 a schema1:DefinedTerm ; schema1:name "diffuse reflectance infrared Fourier transform spectroscopy" . a dcterms:LicenseDocument ; dcterms:title "CC BY 4.0" . a dcat:Dataset, VOC4CAT:0007001, ; dcterms:creator [ a foaf:Agent ; foaf:name "Grunwaldt, Jan-Dierk" ], [ a foaf:Agent ; foaf:name "Holtermann, Birger" ], [ a foaf:Agent ; foaf:name "Rang, Fabian" ], [ a foaf:Agent ; foaf:name "Barth, Simon" ], [ a foaf:Agent ; foaf:name "Hanf, Schirin" ], [ a foaf:Agent ; foaf:name "Eggeler, Yolita" ] ; dcterms: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." ; dcterms:issued "2026-03-11"^^xsd:date ; dcterms:publisher [ a foaf:Agent ; foaf:name "NFDI4Cat Central Data Repository" ] ; dcterms:subject coremeta4cat:CAT_32x1-99x6_all, coremeta4cat:REAC_32x1-99x6_CAL_Al2O3, coremeta4cat:REAC_32x1-99x6_CAL_SiO2, coremeta4cat:REAC_32x1-99x6_Citral_Al2O3, coremeta4cat:REAC_32x1-99x6_Citral_SiO2 ; dcterms:title "Repository landing page", "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated Aldehydes" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ], [ a adms:Identifier ; dcterms:description "Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's own publication)" ; skos:notation "doi:10.1021/ac0702802" ] ; dcat:distribution [ a dcat:Distribution ; dcterms:description "Repository landing page providing access to the characterization and catalytic testing data files." ; dcterms:license ; dcat:accessURL ] ; dcat:keyword "Catalysis", "Chemistry", "Cinnamyl alcohol", "Citral", "Engineering", "Heterogeneous catalysis", "Palladium catalyst", "Phosphorus modification", "Selective hydrogenation" ; prov:wasGeneratedBy coremeta4cat:CHAR_32x1-99x6_BET, coremeta4cat:CHAR_32x1-99x6_DRIFT, coremeta4cat:CHAR_32x1-99x6_ICPAES, coremeta4cat:CHAR_32x1-99x6_IR, coremeta4cat:CHAR_32x1-99x6_PXRD . coremeta4cat:CAT_32x1-99x6_all a prov:Entity ; dcterms: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)." ; dcterms:title "10 Pd/P catalyst samples (Al2O3 and SiO2 supports)" . coremeta4cat:CHAR_32x1-99x6_BET a ENM:0000064, "Characterization" ; dcterms: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)." ; dcterms:title "BET surface area analysis (10 catalysts)" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, coremeta4cat:CAT_32x1-99x6_Al2O3_1P, coremeta4cat:CAT_32x1-99x6_Al2O3_2P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_Al2O3_4P, coremeta4cat:CAT_32x1-99x6_Al2O3_5P, coremeta4cat:CAT_32x1-99x6_SiO2_0P, coremeta4cat:CAT_32x1-99x6_SiO2_1P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CAT_32x1-99x6_SiO2_5P, coremeta4cat:CHAR_32x1-99x6_BET_method ; prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_BET . coremeta4cat:CHAR_32x1-99x6_BET_method a OBI:0000272 ; dcterms: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." ; dcterms:title "N2 physisorption BET method" . coremeta4cat:CHAR_32x1-99x6_DRIFT a CHMO:0000645, "Characterization" ; dcterms: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." ; dcterms:title "DRIFT CO-adsorption spectroscopy (4 catalysts)" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_SiO2_0P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CHAR_32x1-99x6_DRIFT_method ; prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_DRIFT . coremeta4cat:CHAR_32x1-99x6_DRIFT_method a OBI:0000272 ; dcterms:description "CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance)." ; dcterms:title "CO-adsorption DRIFT method" . coremeta4cat:CHAR_32x1-99x6_ICPAES a CHMO:0000267, "Characterization" ; dcterms: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." ; dcterms:title "ICP-AES elemental composition analysis (8 catalysts)" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_1P, coremeta4cat:CAT_32x1-99x6_Al2O3_2P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_Al2O3_4P, coremeta4cat:CAT_32x1-99x6_Al2O3_5P, coremeta4cat:CAT_32x1-99x6_SiO2_1P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CAT_32x1-99x6_SiO2_5P, coremeta4cat:CHAR_32x1-99x6_ICPAES_method ; prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_ICPAES . coremeta4cat:CHAR_32x1-99x6_ICPAES_method a OBI:0000272 ; dcterms:description "Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt)." ; dcterms:title "ICP-AES elemental analysis method" . coremeta4cat:CHAR_32x1-99x6_IR a CHMO:0000630, "Characterization" ; dcterms: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." ; dcterms:title "Infrared spectroscopy (6 catalysts)" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_1P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_Al2O3_5P, coremeta4cat:CAT_32x1-99x6_SiO2_1P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CAT_32x1-99x6_SiO2_5P, coremeta4cat:CHAR_32x1-99x6_IR_method ; prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_IR . coremeta4cat:CHAR_32x1-99x6_IR_method a OBI:0000272 ; dcterms:description "Wavenumber range ~400-3599 cm-1; pseudo-absorbance units." ; dcterms:title "Infrared spectroscopy method" . coremeta4cat:CHAR_32x1-99x6_PXRD a CHMO:0000158, "Characterization" ; dcterms: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." ; dcterms:title "Powder XRD phase analysis (10 catalysts)" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:used coremeta4cat:CAT_32x1-99x6_Al2O3_0P, coremeta4cat:CAT_32x1-99x6_Al2O3_1P, coremeta4cat:CAT_32x1-99x6_Al2O3_2P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_Al2O3_4P, coremeta4cat:CAT_32x1-99x6_Al2O3_5P, coremeta4cat:CAT_32x1-99x6_SiO2_0P, coremeta4cat:CAT_32x1-99x6_SiO2_1P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CAT_32x1-99x6_SiO2_5P, coremeta4cat:CHAR_32x1-99x6_PXRD_method ; prov:wasAssociatedWith coremeta4cat:DEV_32x1-99x6_PXRD . coremeta4cat:CHAR_32x1-99x6_PXRD_method a OBI:0000272 ; dcterms: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)." ; dcterms:title "Powder XRD measurement method" . coremeta4cat:DEV_32x1-99x6_BET a prov:Agent ; dcterms:description "Instrument model not specified in the source dataset files." ; dcterms:title "BET surface area analyser" . coremeta4cat:DEV_32x1-99x6_DRIFT a prov:Agent ; dcterms:description "Instrument model not specified in the source dataset files." ; dcterms:title "FTIR spectrometer with DRIFT accessory" . coremeta4cat:DEV_32x1-99x6_ICPAES a prov:Agent ; dcterms:description "Instrument model not specified in the source dataset files." ; dcterms:title "ICP-AES spectrometer" . coremeta4cat:DEV_32x1-99x6_IR a prov:Agent ; dcterms:description "Instrument model not specified in the source dataset files." ; dcterms:title "FTIR spectrometer" . coremeta4cat:DEV_32x1-99x6_PXRD a prov:Agent ; dcterms:description "Instrument model not specified in the source dataset files." ; dcterms:title "X-ray diffractometer" . coremeta4cat:REAC_32x1-99x6_CAL_Al2O3 a coremeta4cat:CatalyticReaction, VOC4CAT:0000260 ; RO:0004009 coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2, coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate ; RXNO:0000425 coremeta4cat:CAT_32x1-99x6_Al2O3_0P, coremeta4cat:CAT_32x1-99x6_Al2O3_1P, coremeta4cat:CAT_32x1-99x6_Al2O3_2P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_Al2O3_4P, coremeta4cat:CAT_32x1-99x6_Al2O3_5P ; dcterms: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')." ; dcterms:title "Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor ; coremeta4cat:catalyst_form VOC4CAT:0007034 ; coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id ; VOC4CAT:0000118 [ a qudt:Quantity ; dcterms:description "Minimum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "Maximum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "9.0"^^xsd:float ] ; VOC4CAT:0007009 "selective hydrogenation of cinnamyl alcohol" ; VOC4CAT:0007014 VOC4CAT:0007001 ; VOC4CAT:0007032 [ a qudt:Quantity ; dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; qudt:hasQuantityKind ; qudt:unit ; coremeta4cat:maxValue "343.15"^^xsd:float ; coremeta4cat:minValue "303.15"^^xsd:float ] . coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2 a CHEBI:18276, SIO:010411 ; dcterms:title "hydrogen" . coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id a OBI:0000272 ; dcterms: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." ; dcterms:title "Conversion/yield quantification" . coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor a VOC4CAT:0007018 ; dcterms: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." ; dcterms:title "batch pressurized reactor" . coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate a CHEBI:15554, SIO:010411 ; dcterms:title "cinnamyl alcohol" . coremeta4cat:REAC_32x1-99x6_CAL_SiO2 a coremeta4cat:CatalyticReaction, VOC4CAT:0000260 ; RO:0004009 coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2, coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate ; RXNO:0000425 coremeta4cat:CAT_32x1-99x6_SiO2_0P, coremeta4cat:CAT_32x1-99x6_SiO2_1P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CAT_32x1-99x6_SiO2_5P ; dcterms: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')." ; dcterms:title "Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor ; coremeta4cat:catalyst_form VOC4CAT:0007034 ; coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id ; VOC4CAT:0000118 [ a qudt:Quantity ; dcterms:description "Minimum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "Maximum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "9.0"^^xsd:float ] ; VOC4CAT:0007009 "selective hydrogenation of cinnamyl alcohol" ; VOC4CAT:0007014 VOC4CAT:0007001 ; VOC4CAT:0007032 [ a qudt:Quantity ; dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; qudt:hasQuantityKind ; qudt:unit ; coremeta4cat:maxValue "343.15"^^xsd:float ; coremeta4cat:minValue "303.15"^^xsd:float ] . coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2 a CHEBI:18276, SIO:010411 ; dcterms:title "hydrogen" . coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id a OBI:0000272 ; dcterms: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." ; dcterms:title "Conversion/yield quantification" . coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor a VOC4CAT:0007018 ; dcterms: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." ; dcterms:title "batch pressurized reactor" . coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate a CHEBI:15554, SIO:010411 ; dcterms:title "cinnamyl alcohol" . coremeta4cat:REAC_32x1-99x6_Citral_Al2O3 a coremeta4cat:CatalyticReaction, VOC4CAT:0000260 ; RO:0004009 coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2, coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate ; RXNO:0000425 coremeta4cat:CAT_32x1-99x6_Al2O3_1P, coremeta4cat:CAT_32x1-99x6_Al2O3_3P, coremeta4cat:CAT_32x1-99x6_Al2O3_5P ; dcterms: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')." ; dcterms:title "Selective hydrogenation of citral over Pd-P/Al2O3 catalysts" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor ; coremeta4cat:catalyst_form VOC4CAT:0007034 ; coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id ; VOC4CAT:0000118 [ a qudt:Quantity ; dcterms:description "Maximum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "9.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "Minimum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.0"^^xsd:float ] ; VOC4CAT:0007009 "selective hydrogenation of citral" ; VOC4CAT:0007014 VOC4CAT:0007001 ; VOC4CAT:0007032 [ a qudt:Quantity ; dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; qudt:hasQuantityKind ; qudt:unit ; coremeta4cat:maxValue "343.15"^^xsd:float ; coremeta4cat:minValue "303.15"^^xsd:float ] . coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2 a CHEBI:18276, SIO:010411 ; dcterms:title "hydrogen" . coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id a OBI:0000272 ; dcterms: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." ; dcterms:title "Conversion/yield quantification" . coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor a VOC4CAT:0007018 ; dcterms: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." ; dcterms:title "batch pressurized reactor" . coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate a CHEBI:29085, SIO:010411 ; dcterms:title "citral" . coremeta4cat:REAC_32x1-99x6_Citral_SiO2 a coremeta4cat:CatalyticReaction, VOC4CAT:0000260 ; RO:0004009 coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2, coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate ; RXNO:0000425 coremeta4cat:CAT_32x1-99x6_SiO2_1P, coremeta4cat:CAT_32x1-99x6_SiO2_3P, coremeta4cat:CAT_32x1-99x6_SiO2_5P ; dcterms: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')." ; dcterms:title "Selective hydrogenation of citral over Pd-P/SiO2 catalysts" ; adms:identifier [ a adms:Identifier ; skos:notation "https://hdl.handle.net/21.11165/4cat/32x1-99x6" ] ; prov:wasAssociatedWith coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor ; coremeta4cat:catalyst_form VOC4CAT:0007034 ; coremeta4cat:product_identification_method coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id ; VOC4CAT:0000118 [ a qudt:Quantity ; dcterms:description "Maximum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "9.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "Minimum pressure in the design space" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.0"^^xsd:float ] ; VOC4CAT:0007009 "selective hydrogenation of citral" ; VOC4CAT:0007014 VOC4CAT:0007001 ; VOC4CAT:0007032 [ a qudt:Quantity ; dcterms:description "Temperature range explored in the design of experiments (catalytic_data.xlsx)" ; qudt:hasQuantityKind ; qudt:unit ; coremeta4cat:maxValue "343.15"^^xsd:float ; coremeta4cat:minValue "303.15"^^xsd:float ] . coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2 a CHEBI:18276, SIO:010411 ; dcterms:title "hydrogen" . coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id a OBI:0000272 ; dcterms: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." ; dcterms:title "Conversion/yield quantification" . coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor a VOC4CAT:0007018 ; dcterms: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." ; dcterms:title "batch pressurized reactor" . coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate a CHEBI:29085, SIO:010411 ; dcterms:title "citral" . CHEBI:15554 a schema1:DefinedTerm ; schema1:name "cinnamyl alcohol" . CHEBI:29085 a schema1:DefinedTerm ; schema1:name "citral" . CHEBI:18276 a schema1:DefinedTerm ; schema1:name "molecular hydrogen" . coremeta4cat:CAT_32x1-99x6_Al2O3_0P a SIO:010344, prov:Entity ; dcterms:description "Pd on Al2O3 support, unmodified (P-free) reference catalyst", "Pd on Al2O3, P-free reference" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "119.0"^^xsd:float ] ; dcterms:title "Pd/Al2O3" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_Al2O3_2P a SIO:010344, prov:Entity ; dcterms:description "Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier)", "Pd on Al2O3, nominal 2 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "116.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ] ; dcterms:title "Pd/2P/Al2O3", "Pd/2P/Al2O3 (nominal 2 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_Al2O3_4P a SIO:010344, prov:Entity ; dcterms:description "Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier)", "Pd on Al2O3, nominal 4 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "3.7"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "112.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ] ; dcterms:title "Pd/4P/Al2O3", "Pd/4P/Al2O3 (nominal 4 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_SiO2_0P a SIO:010344, prov:Entity ; dcterms:description "Pd on SiO2 support, unmodified (P-free) reference catalyst", "Pd on SiO2, P-free reference" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "126.0"^^xsd:float ] ; dcterms:title "Pd/SiO2" ; SIO:000008 . VOC4CAT:0000260 a schema1:DefinedTerm ; schema1:name "hydrogenation" . VOC4CAT:0007001 a schema1:DefinedTerm ; schema1:name "heterogeneous catalysis" . coremeta4cat:CAT_32x1-99x6_Al2O3_1P a SIO:010344, prov:Entity ; dcterms:description "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", "Pd on Al2O3, nominal 1 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "0.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "118.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "118.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "0.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.8"^^xsd:float ] ; dcterms:title "Pd/1P/Al2O3", "Pd/1P/Al2O3 (nominal 1 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_Al2O3_5P a SIO:010344, prov:Entity ; dcterms:description "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", "Pd on Al2O3, nominal 5 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "4.6"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "108.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "4.6"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "108.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.9"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.9"^^xsd:float ] ; dcterms:title "Pd/5P/Al2O3", "Pd/5P/Al2O3 (nominal 5 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_SiO2_1P a SIO:010344, prov:Entity ; dcterms:description "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", "Pd on SiO2, nominal 1 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.1"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.1"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "118.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "118.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ] ; dcterms:title "Pd/1P/SiO2", "Pd/1P/SiO2 (nominal 1 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_SiO2_5P a SIO:010344, prov:Entity ; dcterms:description "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", "Pd on SiO2, nominal 5 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "72.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "4.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "72.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "4.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.0"^^xsd:float ] ; dcterms:title "Pd/5P/SiO2", "Pd/5P/SiO2 (nominal 5 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_Al2O3_3P a SIO:010344, prov:Entity ; dcterms:description "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", "Pd on Al2O3, nominal 3 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.5"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.5"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "105.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "105.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.8"^^xsd:float ] ; dcterms:title "Pd/3P/Al2O3", "Pd/3P/Al2O3 (nominal 3 wt% P)" ; SIO:000008 . coremeta4cat:CAT_32x1-99x6_SiO2_3P a SIO:010344, prov:Entity ; dcterms:description "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", "Pd on SiO2, nominal 3 wt% P" ; dcterms:relation [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.6"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "98.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "BET specific surface area (bet_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "98.0"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.8"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured P loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "2.6"^^xsd:float ], [ a qudt:Quantity ; dcterms:description "ICP-AES measured Pd loading (icp_results.txt)" ; qudt:hasQuantityKind ; qudt:unit ; prov:value "1.8"^^xsd:float ] ; dcterms:title "Pd/3P/SiO2", "Pd/3P/SiO2 (nominal 3 wt% P)" ; SIO:000008 .