{

"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."

}