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Catalysis Hub is an open-access database of DFT-calculated reaction energies and activation barriers for heterogeneous catalysis, developed at SUNCAT Center (Stanford/SLAC). It aggregates computational results from published studies, enabling researchers to search, compare, and reuse DFT data for catalyst screening and mechanism validation.
The GraphQL endpoint provides structured access to reactions, publications, and atomic structures. All data is linked to peer-reviewed publications and includes computational details (DFT code, XC functional, surface facet, coverage).
Authentication
No authentication required. Catalysis Hub is a free public service with no API keys.
GraphQL Schema
Endpoint:https://api.catalysis-hub.org/graphql
All queries use HTTP POST with a JSON query field. Responses follow the Relay connection pattern (edges/node).
curl -s -X POST "https://api.catalysis-hub.org/graphql" \
-H "Content-Type: application/json" -d '{"query":"{ publications(first: 2, year: 2019) { edges { node { title authors journal year doi } } } }"}'
Response (truncated):
{"data":{"publications":{"edges":[{"node":{"title":"High-Throughput Calculations of Catalytic Properties of Bimetallic Alloy Surfaces","authors":"[\"Mamun, Osman\",\"Winther, Kirsten T.\",\"Boes, Jacob R.\",\"Bligaard, Thomas\"]","journal":"Scientific Data","year":2019,"doi":"10.1038/s41597-019-0080-z"}},{"node":{"title":"Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates","journal":"Nature Energy","year":2019,"doi":"10.1038/s41560-019-0457-4"}}]}}}
Rate Limits
No documented rate limits; add 200-500ms delays between requests as courtesy
Use first to limit results; pagination via cursor-based after argument
Academic Use Cases
Catalyst Screening: Compare adsorption energies across bimetallic alloy surfaces to identify candidates for target reactions (ORR, NRR, HER)
DFT Validation: Cross-reference your DFT results against published values matched by surface, facet, and functional
Scaling Relations: Retrieve adsorption energies across surfaces to build Bronsted-Evans-Polanyi (BEP) relations
Literature Discovery: Find publications by year or linked reactions for citation and methodology verification
Python Example
import requests
ENDPOINT = "https://api.catalysis-hub.org/graphql"defquery_catalysis_hub(query):
"""Execute a GraphQL query against Catalysis Hub."""
resp = requests.post(ENDPOINT, json={"query": query})
resp.raise_for_status()
return resp.json()["data"]
# Screen adsorption energies on Pt surfaces
data = query_catalysis_hub("""
{
reactions(first: 20, surfaceComposition: "Pt") {
edges { node { Equation facet reactionEnergy dftFunctional } }
}
}
""")
for edge in data["reactions"]["edges"]:
r = edge["node"]
print(f"{r['Equation']:<30} facet={r['facet']} E={r['reactionEnergy']:+.3f} eV")
# Publications with linked reactions
pubs = query_catalysis_hub("""
{
publications(first: 5, year: 2019) {
edges { node { title doi reactions { surfaceComposition Equation } } }
}
}
""")
for edge in pubs["publications"]["edges"]:
pub = edge["node"]
print(f"{pub['title']} | DOI: {pub['doi']} | {len(pub.get('reactions') or [])} reactions")
Winther et al., "Catalysis-Hub.org: An Open Electronic Structure Database for Surface Reactions," Sci. Data 6, 75 (2019). DOI: 10.1038/s41597-019-0081-y
