{
  "id": "hdl:21.11165/4cat/arp5-s69r",
  "title": [
    "Carbonylation catalysis of aryl halides through active-site engineering"
  ],
  "description": [
    "Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented but no STEM image/data files are included in the deposited dataset."
  ],
  "rdf_type": {
    "id": "VOC4CAT:0007001",
    "title": "heterogeneous catalysis"
  },
  "keyword": [
    "Chemistry",
    "Catalysis",
    "Heterogeneous catalysis",
    "Palladium catalyst",
    "Palladium phosphide",
    "Carbonylation",
    "Active-site engineering"
  ],
  "creator": [
    {
      "name": [
        "Neyyathala, Arjun"
      ]
    },
    {
      "name": [
        "Jung, Felix"
      ]
    },
    {
      "name": [
        "Barth, Simon"
      ]
    },
    {
      "name": [
        "Feldmann, Claus"
      ]
    },
    {
      "name": [
        "Grunwaldt, Jan-Dierk"
      ]
    },
    {
      "name": [
        "Jevtovik, Ivana"
      ]
    },
    {
      "name": [
        "Schunk, Stephan A."
      ]
    },
    {
      "name": [
        "Dolcet, Paolo"
      ]
    },
    {
      "name": [
        "Gross, Silvia"
      ]
    },
    {
      "name": [
        "Hanf, Schirin"
      ]
    }
  ],
  "publisher": {
    "name": [
      "NFDI4Cat Central Data Repository"
    ]
  },
  "dataset_distribution": [
    {
      "access_URL": [
        {
          "id": "https://hdl.handle.net/21.11165/4cat/arp5-s69r",
          "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/arp5-s69r"
    }
  ],
  "was_generated_by": [
    {
      "id": "coremeta4cat:CHAR_arp5-s69r_COChemisorption",
      "title": [
        "CO chemisorption analysis (2 catalysts)"
      ],
      "description": [
        "Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 replicate runs each), used to determine active surface Pd site density / dispersion by comparing CO uptake between the phosphide and the unmodified reference catalyst."
      ],
      "carried_out_by": [
        {
          "id": "coremeta4cat:DEV_arp5-s69r_COChemisorption",
          "title": "Pulse chemisorption analyser",
          "description": "Instrument model not specified in the source dataset files."
        }
      ],
      "evaluated_entity": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt",
          "title": "Pd/SiO2 (5 wt% Pd, ARNE02)",
          "description": "See CatalyticReaction files for full detail."
        }
      ],
      "realized_plan": {
        "id": "coremeta4cat:CHAR_arp5-s69r_COChemisorption_method",
        "title": "Pulse CO chemisorption method",
        "description": "CO pulses at room temperature; peak areas integrated to determine total CO uptake."
      },
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ],
      "activity_designator": "Characterization"
    },
    {
      "id": "coremeta4cat:CHAR_arp5-s69r_DRIFT",
      "title": [
        "DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures)"
      ],
      "description": [
        "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows."
      ],
      "carried_out_by": [
        {
          "id": "coremeta4cat:DEV_arp5-s69r_DRIFT",
          "title": "VERTEX 70 FTIR spectrometer (Bruker)",
          "description": "VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium telluride (MCT) detector."
        }
      ],
      "evaluated_entity": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt",
          "title": "Pd/SiO2 (5 wt% Pd, ARNE02)",
          "description": "See CatalyticReaction files for full detail."
        }
      ],
      "realized_plan": {
        "id": "coremeta4cat:CHAR_arp5-s69r_DRIFT_method",
        "title": "CO-adsorption DRIFT method",
        "description": "Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, KBr beamsplitter."
      },
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ],
      "rdf_type": {
        "id": "CHMO:0000645",
        "title": "diffuse reflectance infrared Fourier transform spectroscopy"
      },
      "activity_designator": "Characterization"
    },
    {
      "id": "coremeta4cat:CHAR_arp5-s69r_PXRD",
      "title": [
        "Powder XRD phase analysis (4 catalysts)"
      ],
      "description": [
        "Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 degrees, ~80 min total measurement per sample."
      ],
      "carried_out_by": [
        {
          "id": "coremeta4cat:DEV_arp5-s69r_PXRD",
          "title": "Stoe STADI-MP diffractometer",
          "description": "Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 A), Ge monochromator."
        }
      ],
      "evaluated_entity": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt",
          "title": "Pd/SiO2 (5 wt% Pd, ARNE02)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt",
          "title": "Pd3P/SiO2 (1 wt% Pd)",
          "description": "Lower-loading Pd3P/SiO2 variant, PXRD-only sample."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt",
          "title": "Pd3P/SiO2 (10 wt% Pd)",
          "description": "Higher-loading Pd3P/SiO2 variant, PXRD-only sample."
        }
      ],
      "realized_plan": {
        "id": "coremeta4cat:CHAR_arp5-s69r_PXRD_method",
        "title": "Powder XRD measurement method",
        "description": "Transmission geometry, air atmosphere, ambient temperature; software INSTPAR."
      },
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ],
      "rdf_type": {
        "id": "CHMO:0000158",
        "title": "powder X-ray diffraction"
      },
      "activity_designator": "Characterization"
    },
    {
      "id": "coremeta4cat:CHAR_arp5-s69r_STEM",
      "title": [
        "STEM/TEM imaging and EDX mapping (3 catalyst samples)"
      ],
      "description": [
        "Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt documents the method in detail but no image/data files for this technique are included in the deposited dataset."
      ],
      "carried_out_by": [
        {
          "id": "coremeta4cat:DEV_arp5-s69r_STEM",
          "title": "FEI Osiris ChemiSTEM",
          "description": "FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM EDX detector, Schottky field emission gun, 200 kV high tension, magnification 160-800 kx."
        }
      ],
      "evaluated_entity": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt",
          "title": "Pd/SiO2 (5 wt% Pd, ARNE02)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled",
          "title": "Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03)",
          "description": "Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined by STEM for post-reaction stability."
        }
      ],
      "realized_plan": {
        "id": "coremeta4cat:CHAR_arp5-s69r_STEM_method",
        "title": "STEM/TEM imaging and EDX mapping method",
        "description": "HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS."
      },
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ],
      "rdf_type": {
        "id": "VOC4CAT:0000078",
        "title": "transmission electron microscopy"
      },
      "activity_designator": "Characterization"
    },
    {
      "id": "coremeta4cat:CHAR_arp5-s69r_XPS",
      "title": [
        "X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p)"
      ],
      "description": [
        "XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation state between the phosphide and the unmodified reference catalyst."
      ],
      "carried_out_by": [
        {
          "id": "coremeta4cat:DEV_arp5-s69r_XPS",
          "title": "XPS spectrometer",
          "description": "Instrument model not specified in the source dataset files."
        }
      ],
      "evaluated_entity": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)",
          "description": "See CatalyticReaction files for full detail."
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt",
          "title": "Pd/SiO2 (5 wt% Pd, ARNE02)",
          "description": "See CatalyticReaction files for full detail."
        }
      ],
      "realized_plan": {
        "id": "coremeta4cat:CHAR_arp5-s69r_XPS_method",
        "title": "XPS core-level measurement method",
        "description": "Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2."
      },
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ],
      "rdf_type": {
        "id": "CHMO:0000404",
        "title": "X-ray photoelectron spectroscopy"
      },
      "activity_designator": "Characterization"
    }
  ],
  "is_about_activity": [
    {
      "id": "coremeta4cat:REAC_arp5-s69r_Aminocarbonylation",
      "reaction_name": [
        "Pd-catalyzed aminocarbonylation of iodobenzene"
      ],
      "title": [
        "Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs)"
      ],
      "description": [
        "Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature from 10% to 78%."
      ],
      "rdf_type": {
        "id": "VOC4CAT:0000247",
        "title": "carbonylation"
      },
      "catalyst_type": [
        "heterogeneous_catalysis"
      ],
      "catalyst_form": [
        "supported"
      ],
      "used_catalyst": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)",
          "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.",
          "has_physical_state": "SOLID",
          "has_quantitative_attribute": [
            {
              "value": 5.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "Pd loading (Overview Reaction Description-2.txt)"
            },
            {
              "value": 0.01,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass",
              "unit": "https://qudt.org/vocab/unit/GM",
              "description": "Catalyst mass used per batch test"
            }
          ]
        }
      ],
      "used_reactant": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_CO",
          "title": "carbon monoxide",
          "rdf_type": {
            "id": "CHEBI:17245",
            "title": "carbon monoxide"
          }
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene",
          "title": "iodobenzene"
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Amino_aniline",
          "title": "aniline"
        }
      ],
      "used_reactor": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_reactor",
          "title": "Parr 5500 series compact reactor",
          "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating."
        }
      ],
      "reactor_temperature_range": [
        {
          "min_value": 373.15,
          "max_value": 413.15,
          "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature",
          "unit": "https://qudt.org/vocab/unit/K",
          "description": "100-140 C across the 3 runs"
        }
      ],
      "experiment_pressure": [
        {
          "value": 10.0,
          "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure",
          "unit": "https://qudt.org/vocab/unit/BAR",
          "description": "Initial CO pressure, constant across the 3 runs"
        }
      ],
      "product_identification_method": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Amino_product_id",
          "title": "GC-MS product quantification",
          "description": "Gas chromatography-mass spectrometry with n-decane internal standard."
        }
      ],
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ]
    },
    {
      "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation",
      "reaction_name": [
        "Pd-catalyzed alkoxycarbonylation of aryl iodides"
      ],
      "title": [
        "Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs)"
      ],
      "description": [
        "Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol solvent (except S1 methanol, S2 isopropanol)."
      ],
      "rdf_type": {
        "id": "VOC4CAT:0000247",
        "title": "carbonylation"
      },
      "catalyst_type": [
        "heterogeneous_catalysis"
      ],
      "catalyst_form": [
        "supported"
      ],
      "used_catalyst": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)",
          "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.",
          "has_physical_state": "SOLID",
          "has_quantitative_attribute": [
            {
              "value": 5.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "Pd loading (Overview Reaction Description-2.txt)"
            },
            {
              "value": 0.01,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass",
              "unit": "https://qudt.org/vocab/unit/GM",
              "description": "Catalyst mass used per batch test"
            }
          ]
        },
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt",
          "title": "Pd/SiO2 (5 wt% Pd, internal code ARNE02)",
          "description": "Unmodified (phosphorus-free) palladium nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison against the Pd3P phosphide.",
          "has_physical_state": "SOLID",
          "has_quantitative_attribute": [
            {
              "value": 5.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "Pd loading (Overview Reaction Description-2.txt)"
            },
            {
              "value": 0.01,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass",
              "unit": "https://qudt.org/vocab/unit/GM",
              "description": "Catalyst mass used per batch test"
            }
          ]
        }
      ],
      "used_reactant": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_CO",
          "title": "carbon monoxide",
          "rdf_type": {
            "id": "CHEBI:17245",
            "title": "carbon monoxide"
          }
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate",
          "title": "aryl iodide substrate",
          "description": "Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), and iodoanisole (S5) in the substrate-scope runs."
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol",
          "title": "alcohol nucleophile",
          "description": "Ethanol in most runs (also the reaction solvent); methanol (S1) and isopropanol (S2) in the nucleophile-scope runs."
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_base",
          "title": "base",
          "description": "Triethylamine in most runs; sodium acetate, potassium hydroxide, potassium carbonate, or no base in the base-screening runs (series B)."
        }
      ],
      "used_reactor": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_reactor",
          "title": "Parr 5500 series compact reactor",
          "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating."
        }
      ],
      "reactor_temperature_range": [
        {
          "min_value": 333.15,
          "max_value": 373.15,
          "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature",
          "unit": "https://qudt.org/vocab/unit/K",
          "description": "60-100 C across the 27 runs"
        }
      ],
      "experiment_pressure": [
        {
          "value": 6.0,
          "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure",
          "unit": "https://qudt.org/vocab/unit/BAR",
          "description": "Initial CO pressure, constant across all 27 runs"
        }
      ],
      "product_identification_method": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id",
          "title": "GC-MS product quantification",
          "description": "Gas chromatography-mass spectrometry with n-decane internal standard; conversion/yield/selectivity computed from GC-MS peak areas."
        }
      ],
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ]
    },
    {
      "id": "coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation",
      "reaction_name": [
        "Pd-catalyzed phenoxycarbonylation of iodobenzene"
      ],
      "title": [
        "Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run)"
      ],
      "description": [
        "Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single run: 100 C, 7 h, CO 6 bar, yield/conversion 30%."
      ],
      "rdf_type": {
        "id": "VOC4CAT:0000247",
        "title": "carbonylation"
      },
      "catalyst_type": [
        "heterogeneous_catalysis"
      ],
      "catalyst_form": [
        "supported"
      ],
      "used_catalyst": [
        {
          "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt",
          "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)",
          "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.",
          "has_physical_state": "SOLID",
          "has_quantitative_attribute": [
            {
              "value": 5.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "Pd loading (Overview Reaction Description-2.txt)"
            },
            {
              "value": 0.01,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass",
              "unit": "https://qudt.org/vocab/unit/GM",
              "description": "Catalyst mass used per batch test"
            }
          ]
        }
      ],
      "used_reactant": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_CO",
          "title": "carbon monoxide",
          "rdf_type": {
            "id": "CHEBI:17245",
            "title": "carbon monoxide"
          }
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene",
          "title": "iodobenzene"
        },
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol",
          "title": "phenol"
        }
      ],
      "used_reactor": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_reactor",
          "title": "Parr 5500 series compact reactor",
          "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating."
        }
      ],
      "reactor_temperature_range": [
        {
          "min_value": 373.15,
          "max_value": 373.15,
          "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature",
          "unit": "https://qudt.org/vocab/unit/K",
          "description": "100 C, single run"
        }
      ],
      "experiment_pressure": [
        {
          "value": 6.0,
          "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure",
          "unit": "https://qudt.org/vocab/unit/BAR",
          "description": "Initial CO pressure"
        }
      ],
      "product_identification_method": [
        {
          "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id",
          "title": "GC-MS product quantification",
          "description": "Gas chromatography-mass spectrometry with n-decane internal standard."
        }
      ],
      "other_identifier": [
        {
          "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r"
        }
      ]
    }
  ],
  "is_about_entity": [
    {
      "id": "coremeta4cat:CAT_arp5-s69r_all",
      "title": "Pd3P/SiO2 and Pd/SiO2 catalyst samples",
      "description": "Palladium phosphide (Pd3P) and unmodified palladium catalysts supported on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail."
    }
  ]
}