[ { "reaction_id": "CHEM-001", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/Al2O3)", "temperature_k": 673.0, "pressure_atm": 224.23, "conversion_pct": 15.03, "selectivity_pct": 99.41, "yield_pct": 14.94, "activation_energy_kj_mol": 96.24, "rate_constant_s_inv": "1.357530e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-002", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/CaO/Al2O3)", "temperature_k": 687.3, "pressure_atm": 225.53, "conversion_pct": 15.63, "selectivity_pct": 99.48, "yield_pct": 15.55, "activation_energy_kj_mol": 97.7, "rate_constant_s_inv": "1.502244e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-003", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/Al2O3)", "temperature_k": 701.6, "pressure_atm": 190.68, "conversion_pct": 14.63, "selectivity_pct": 99.65, "yield_pct": 14.58, "activation_energy_kj_mol": 101.79, "rate_constant_s_inv": "1.054897e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-004", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/CaO/Al2O3)", "temperature_k": 715.9, "pressure_atm": 173.95, "conversion_pct": 14.43, "selectivity_pct": 99.78, "yield_pct": 14.39, "activation_energy_kj_mol": 104.57, "rate_constant_s_inv": "9.374741e-01", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-005", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/Al2O3)", "temperature_k": 730.1, "pressure_atm": 207.51, "conversion_pct": 16.47, "selectivity_pct": 99.75, "yield_pct": 16.42, "activation_energy_kj_mol": 103.69, "rate_constant_s_inv": "1.528776e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-006", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/CaO/Al2O3)", "temperature_k": 744.4, "pressure_atm": 262.18, "conversion_pct": 19.45, "selectivity_pct": 99.66, "yield_pct": 19.38, "activation_energy_kj_mol": 101.27, "rate_constant_s_inv": "3.135803e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-007", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/Al2O3)", "temperature_k": 758.7, "pressure_atm": 283.05, "conversion_pct": 20.92, "selectivity_pct": 99.67, "yield_pct": 20.85, "activation_energy_kj_mol": 101.31, "rate_constant_s_inv": "4.239730e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-008", "reaction_name": "Haber-Bosch ammonia synthesis", "family": "haber_bosch_ammonia", "reaction_type": "Equilibrium-limited heterogeneous catalysis", "reaction_equation": "N2 + 3 H2 -> 2 NH3", "reactants": "N2; H2", "products": "NH3", "catalyst": "Promoted Fe (magnetite-derived, K2O/CaO/Al2O3)", "temperature_k": 773.0, "pressure_atm": 256.42, "conversion_pct": 20.28, "selectivity_pct": 99.82, "yield_pct": 20.24, "activation_energy_kj_mol": 104.81, "rate_constant_s_inv": "3.311764e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -92.4, "source_primary": "10.1039/D4SE00254G", "source_secondary": "10.1021/acsaem.1c03045", "notes": "Representative ammonia-loop operating points anchored to literature ranges for Fe- and Ru-based catalysts." }, { "reaction_id": "CHEM-009", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co/Al2O3", "temperature_k": 493.0, "pressure_atm": 22.45, "conversion_pct": 48.79, "selectivity_pct": 72.29, "yield_pct": 35.27, "activation_energy_kj_mol": 93.14, "rate_constant_s_inv": "1.354893e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-010", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co-Re/Al2O3", "temperature_k": 498.7, "pressure_atm": 22.59, "conversion_pct": 51.32, "selectivity_pct": 74.27, "yield_pct": 38.11, "activation_energy_kj_mol": 93.99, "rate_constant_s_inv": "1.430636e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-011", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co/Al2O3", "temperature_k": 504.4, "pressure_atm": 18.87, "conversion_pct": 47.1, "selectivity_pct": 79.41, "yield_pct": 37.4, "activation_energy_kj_mol": 96.38, "rate_constant_s_inv": "1.046693e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-012", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co-Re/Al2O3", "temperature_k": 510.1, "pressure_atm": 17.09, "conversion_pct": 46.26, "selectivity_pct": 82.97, "yield_pct": 38.38, "activation_energy_kj_mol": 98.0, "rate_constant_s_inv": "9.243919e-03", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-013", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co/Al2O3", "temperature_k": 515.9, "pressure_atm": 20.67, "conversion_pct": 54.81, "selectivity_pct": 82.14, "yield_pct": 45.02, "activation_energy_kj_mol": 97.48, "rate_constant_s_inv": "1.346179e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-014", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co-Re/Al2O3", "temperature_k": 521.6, "pressure_atm": 26.5, "conversion_pct": 67.3, "selectivity_pct": 79.47, "yield_pct": 53.48, "activation_energy_kj_mol": 96.07, "rate_constant_s_inv": "2.390567e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-015", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co/Al2O3", "temperature_k": 527.3, "pressure_atm": 28.73, "conversion_pct": 73.48, "selectivity_pct": 79.74, "yield_pct": 58.6, "activation_energy_kj_mol": 96.1, "rate_constant_s_inv": "3.022860e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-016", "reaction_name": "Low-temperature Fischer-Tropsch synthesis", "family": "fischer_tropsch_c5_plus", "reaction_type": "Syngas conversion / chain-growth catalysis", "reaction_equation": "CO + 2 H2 -> (-CH2-) + H2O", "reactants": "CO; H2", "products": "C5+ hydrocarbons; H2O", "catalyst": "Co-Re/Al2O3", "temperature_k": 533.0, "pressure_atm": 25.88, "conversion_pct": 70.8, "selectivity_pct": 84.17, "yield_pct": 59.59, "activation_energy_kj_mol": 98.14, "rate_constant_s_inv": "2.413635e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -152.0, "source_primary": "10.1007/s11244-011-9700-3", "source_secondary": "10.1021/ef00025a029", "notes": "C5+ selectivity is reported on a carbon basis; operating windows reflect cobalt LTFT literature." }, { "reaction_id": "CHEM-017", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/Al2O3", "temperature_k": 503.0, "pressure_atm": 76.41, "conversion_pct": 17.38, "selectivity_pct": 90.16, "yield_pct": 15.67, "activation_energy_kj_mol": 58.32, "rate_constant_s_inv": "2.637793e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-018", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/ZrO2", "temperature_k": 510.1, "pressure_atm": 76.84, "conversion_pct": 18.3, "selectivity_pct": 91.28, "yield_pct": 16.7, "activation_energy_kj_mol": 60.27, "rate_constant_s_inv": "2.023800e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-019", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/Al2O3", "temperature_k": 517.3, "pressure_atm": 65.23, "conversion_pct": 16.76, "selectivity_pct": 94.17, "yield_pct": 15.79, "activation_energy_kj_mol": 65.73, "rate_constant_s_inv": "6.923511e-01", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-020", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/ZrO2", "temperature_k": 524.4, "pressure_atm": 59.65, "conversion_pct": 16.46, "selectivity_pct": 96.17, "yield_pct": 15.83, "activation_energy_kj_mol": 69.43, "rate_constant_s_inv": "3.648999e-01", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-021", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/Al2O3", "temperature_k": 531.6, "pressure_atm": 70.84, "conversion_pct": 19.57, "selectivity_pct": 95.7, "yield_pct": 18.73, "activation_energy_kj_mol": 68.25, "rate_constant_s_inv": "5.897221e-01", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-022", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/ZrO2", "temperature_k": 538.7, "pressure_atm": 89.06, "conversion_pct": 24.11, "selectivity_pct": 94.2, "yield_pct": 22.71, "activation_energy_kj_mol": 65.03, "rate_constant_s_inv": "1.486485e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-023", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/Al2O3", "temperature_k": 545.9, "pressure_atm": 96.02, "conversion_pct": 26.36, "selectivity_pct": 94.36, "yield_pct": 24.87, "activation_energy_kj_mol": 65.08, "rate_constant_s_inv": "1.776110e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-024", "reaction_name": "Methanol synthesis from syngas", "family": "methanol_synthesis_syngas", "reaction_type": "Hydrogenation of carbon oxides", "reaction_equation": "CO + 2 H2 -> CH3OH", "reactants": "CO; H2", "products": "CH3OH", "catalyst": "Cu/ZnO/ZrO2", "temperature_k": 553.0, "pressure_atm": 87.14, "conversion_pct": 25.38, "selectivity_pct": 96.84, "yield_pct": 24.58, "activation_energy_kj_mol": 69.74, "rate_constant_s_inv": "7.757609e-01", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -90.7, "source_primary": "10.1515/ijcre-2013-0061", "source_secondary": "10.3390/pr10081535", "notes": "Single-pass values are representative of recycle-loop methanol synthesis data windows." }, { "reaction_id": "CHEM-025", "reaction_name": "Steam methane reforming", "family": "steam_methane_reforming", "reaction_type": "Endothermic reforming", "reaction_equation": "CH4 + H2O -> CO + 3 H2", "reactants": "CH4; H2O", "products": "CO; H2", "catalyst": "Ni/Al2O3", "temperature_k": 1073.0, "pressure_atm": 22.92, "conversion_pct": 79.73, "selectivity_pct": 95.07, "yield_pct": 75.8, "activation_energy_kj_mol": 105.4, "rate_constant_s_inv": "1.480276e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": 206.0, "source_primary": "10.1007/s11244-013-0106-2", "source_secondary": "10.1039/9781837676804-00001", "notes": "Representative reformer outlet conditions with nickel catalysts under industrial steam-to-carbon ratios." }, { "reaction_id": "CHEM-026", "reaction_name": "Steam methane reforming", "family": "steam_methane_reforming", "reaction_type": "Endothermic reforming", "reaction_equation": "CH4 + H2O -> CO + 3 H2", "reactants": "CH4; H2O", "products": "CO; H2", "catalyst": "Ni/MgAl2O4", "temperature_k": 1087.3, "pressure_atm": 23.05, "conversion_pct": 81.05, "selectivity_pct": 95.57, "yield_pct": 77.46, "activation_energy_kj_mol": 107.84, "rate_constant_s_inv": "1.319883e+00", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": 206.0, "source_primary": "10.1007/s11244-013-0106-2", "source_secondary": "10.1039/9781837676804-00001", "notes": "Representative reformer outlet conditions with nickel catalysts under industrial steam-to-carbon ratios." }, { "reaction_id": "CHEM-027", "reaction_name": "Steam methane reforming", "family": "steam_methane_reforming", "reaction_type": "Endothermic reforming", "reaction_equation": "CH4 + H2O -> CO + 3 H2", "reactants": "CH4; H2O", "products": "CO; H2", "catalyst": "Ni/Al2O3", "temperature_k": 1101.6, "pressure_atm": 19.57, "conversion_pct": 78.85, "selectivity_pct": 96.85, "yield_pct": 76.37, "activation_energy_kj_mol": 114.66, "rate_constant_s_inv": "7.315752e-01", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": 206.0, "source_primary": "10.1007/s11244-013-0106-2", "source_secondary": "10.1039/9781837676804-00001", "notes": "Representative reformer outlet conditions with nickel catalysts under industrial steam-to-carbon ratios." }, { "reaction_id": "CHEM-028", "reaction_name": "Steam methane reforming", "family": "steam_methane_reforming", "reaction_type": "Endothermic 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"enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." }, { "reaction_id": "CHEM-059", "reaction_name": "Ethylene polymerization", "family": "ethylene_polymerization", "reaction_type": "Coordination polymerization", "reaction_equation": "n C2H4 -> (-CH2-CH2-)n", "reactants": "C2H4", "products": "Polyethylene", "catalyst": "TiCl4/MgCl2 + AlEt3 (Ziegler-Natta)", "temperature_k": 339.4, "pressure_atm": 10.18, "conversion_pct": 73.93, "selectivity_pct": 98.83, "yield_pct": 73.07, "activation_energy_kj_mol": 49.73, "rate_constant_s_inv": "1.781856e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." }, { "reaction_id": "CHEM-060", "reaction_name": "Ethylene polymerization", "family": "ethylene_polymerization", "reaction_type": "Coordination polymerization", "reaction_equation": "n C2H4 -> (-CH2-CH2-)n", "reactants": "C2H4", "products": "Polyethylene", "catalyst": "Cr/SiO2 (Phillips)", "temperature_k": 345.1, "pressure_atm": 8.28, "conversion_pct": 73.36, "selectivity_pct": 99.23, "yield_pct": 72.8, "activation_energy_kj_mol": 53.43, "rate_constant_s_inv": "6.570129e-03", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." }, { "reaction_id": "CHEM-061", "reaction_name": "Ethylene polymerization", "family": "ethylene_polymerization", "reaction_type": "Coordination polymerization", "reaction_equation": "n C2H4 -> (-CH2-CH2-)n", "reactants": "C2H4", "products": "Polyethylene", "catalyst": "TiCl4/MgCl2 + AlEt3 (Ziegler-Natta)", "temperature_k": 350.9, "pressure_atm": 12.08, "conversion_pct": 79.19, "selectivity_pct": 99.14, "yield_pct": 78.51, "activation_energy_kj_mol": 52.25, "rate_constant_s_inv": "1.331479e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." }, { "reaction_id": "CHEM-062", "reaction_name": "Ethylene polymerization", "family": "ethylene_polymerization", "reaction_type": "Coordination polymerization", "reaction_equation": "n C2H4 -> (-CH2-CH2-)n", "reactants": "C2H4", "products": "Polyethylene", "catalyst": "Cr/SiO2 (Phillips)", "temperature_k": 356.6, "pressure_atm": 18.28, "conversion_pct": 87.71, "selectivity_pct": 98.84, "yield_pct": 86.69, "activation_energy_kj_mol": 49.03, "rate_constant_s_inv": "5.263351e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." }, { "reaction_id": "CHEM-063", "reaction_name": "Ethylene polymerization", "family": "ethylene_polymerization", "reaction_type": "Coordination polymerization", "reaction_equation": "n C2H4 -> (-CH2-CH2-)n", "reactants": "C2H4", "products": "Polyethylene", "catalyst": "TiCl4/MgCl2 + AlEt3 (Ziegler-Natta)", "temperature_k": 362.3, "pressure_atm": 20.65, "conversion_pct": 91.92, "selectivity_pct": 98.87, "yield_pct": 90.88, "activation_energy_kj_mol": 49.08, "rate_constant_s_inv": "6.709861e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." }, { "reaction_id": "CHEM-064", "reaction_name": "Ethylene polymerization", "family": "ethylene_polymerization", "reaction_type": "Coordination polymerization", "reaction_equation": "n C2H4 -> (-CH2-CH2-)n", "reactants": "C2H4", "products": "Polyethylene", "catalyst": "Cr/SiO2 (Phillips)", "temperature_k": 368.0, "pressure_atm": 17.63, "conversion_pct": 90.09, "selectivity_pct": 99.37, "yield_pct": 89.52, "activation_energy_kj_mol": 53.74, "rate_constant_s_inv": "1.884197e-02", "rate_constant_basis": "Normalized pseudo-first-order Arrhenius constant for demo comparability", "enthalpy_reaction_kj_per_mol_rxn": -93.0, "source_primary": "10.1016/j.polymer.2023.126640", "source_secondary": "10.1007/s10562-022-03974-9", "notes": "Representative slurry and gas-phase polymerization windows with high polymer selectivity." } ]