{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126569986",
  "ord_data_issue": null,
  "title": "Accelerated exploration of heterogeneous CO2 hydrogenation catalysts by Bayesian-optimized high-throughput and automated experimentation",
  "doi": "10.1016/j.checat.2023.100888",
  "journal": "Chem Catalysis",
  "publication_date": "2024-01-18",
  "authors": [
    "Adrián Ramírez",
    "Erwin Lam",
    "Daniel Pacheco Gutiérrez",
    "Yuhui Hou",
    "Hermann Tribukait",
    "Loı̈c M. Roch",
    "Christophe Copéret",
    "Paco V. Laveille"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by"
  },
  "dataset_size_estimate": 144,
  "experiment_type": "HTE, heterogeneous catalysis",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "partial",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://zenodo.org/records/8314734",
      "what": "Raw, processed and merged data (CSV/XLSX): catalyst synthesis (impregnation, solid dispense, vial prep, cost) and fixed-bed testing for 6 generations (G1-G5 plus G2NC); merged file A1_AllGen_AllDataProcessed_Merged.csv (545 catalyst x temperature rows); per-generation AllDataProcessed files about 3.3 MB each",
      "license": "CC-BY-4.0"
    },
    {
      "url": "https://zenodo.org/records/8321846",
      "what": "Jupyter notebooks (A1_DataProcess.ipynb, A1_MergeAllGeneration.ipynb) that process the raw data into the merged tables",
      "license": "CC-BY-4.0"
    },
    {
      "url": "https://doi.org/10.1016/j.checat.2023.100888",
      "what": "Article (Chem Catalysis 2024) with experimental methods for catalyst preparation and testing",
      "license": "CC-BY per OpenAlex (hybrid OA); Crossref lists Elsevier OA user-license URLs; not verified on the publisher page"
    },
    {
      "url": "https://doi.org/10.26434/chemrxiv-2023-kmd91",
      "what": "ChemRxiv preprint linked from Crossref as has-preprint",
      "license": "unknown"
    }
  ],
  "notes": "This is an automated, Bayesian-optimised high-throughput study of 143-144 supported heterogeneous catalysts (Fe/In/Ce/Co/Cu/Zn/K on Al2O3, SiO2, TiO2 or ZrO2) for CO2 hydrogenation in fixed-bed flow reactors. All raw, processed and merged data are on Zenodo (10.5281/zenodo.8314734) under CC-BY-4.0, and the processing notebooks are at 10.5281/zenodo.8321846, also CC-BY-4.0. The merged CSV has one row per catalyst and set temperature (225, 250, 275 and 300 C at 50 barg). Each row gives support, metal loadings, feed flows (CO2, H2, N2, He), time on stream, outlet flows, CO2 conversion, selectivities (MeOH, CH4, CO, C2-C4) and formation rates. ORD's note: these reactions are more bulk-chemical than ORD usually targets, and the dataset will test how ORD records heterogeneous catalysts. Pitfalls: catalysts have no SMILES and must be described by name/composition with preparation details; conditions are continuous flow, not batch; outcomes are conversion and selectivity rather than isolated yields; generation G2_NoCost is an alternative branch of the optimisation; several reactor units and blocks were used.",
  "verification_caveats": "Heterogeneous supported-metal catalysts cannot be given SMILES. They need NAME/CUSTOM identifiers plus preparation and loading details, and a validator may flag this. The reaction is continuous flow in a fixed bed, so ReactionConditions.flow is needed and time-on-stream should be recorded. Outcomes are CO2 conversion plus product selectivities and formation rates (mol/h/gMetal), not yields. Gas-phase reactants and products (CO2, H2, CO, CH4, methanol, C2-C4 hydrocarbons) map unambiguously to SMILES but appear in the source as formulas or names only. There are about 545 reaction records (catalyst x temperature). Averaged (mean/std) and raw files exist, so the dataset must say which values were used."
}