Catalysis Hub Api

Root Query Types

Reaction Fields

chemicalComposition, surfaceComposition, facet, reactionEnergy (eV), activationEnergy (eV), dftCode (e.g. Quantum-Espresso, VASP-5.4.4), dftFunctional (e.g. RPBE), reactants (JSON), products (JSON), Equation (e.g. 0.5O2(g) + * -> O*)

Publication Fields

title, authors (JSON), journal, year (Int), doi, reactions (linked Reaction list)

Core Queries

List Reactions

curl -s -X POST "https://api.catalysis-hub.org/graphql" \
  -H "Content-Type: application/json" -d '{"query":"{ reactions(first: 3) { edges { node { chemicalComposition reactionEnergy activationEnergy surfaceComposition } } } }"}'

Response (truncated):

{"data":{"reactions":{"edges":[
  {"node":{"chemicalComposition":"Nb9Sn3","reactionEnergy":-9.687,"activationEnergy":null,"surfaceComposition":"Nb3Sn"}},
  {"node":{"chemicalComposition":"Ir3V9","reactionEnergy":-8.395,"activationEnergy":null,"surfaceComposition":"V3Ir"}},
  {"node":{"chemicalComposition":"Ir9Ni3","reactionEnergy":-2.005,"activationEnergy":null,"surfaceComposition":"Ir3Ni"}}
]}}}

Filter by Surface Composition

curl -s -X POST "https://api.catalysis-hub.org/graphql" \
  -H "Content-Type: application/json" -d '{"query":"{ reactions(first: 2, surfaceComposition: \"Pt\") { edges { node { chemicalComposition surfaceComposition facet reactionEnergy dftCode dftFunctional Equation } } } }"}'

Response (truncated):

{"data":{"reactions":{"edges":[
  {"node":{"chemicalComposition":"Pt28","surfaceComposition":"Pt","facet":"100","reactionEnergy":0.856,"dftCode":"Quantum-Espresso","dftFunctional":"RPBE","Equation":"0.5N2(g) + * -> N*"}},
  {"node":{"chemicalComposition":"Pt28","surfaceComposition":"Pt","facet":"100","reactionEnergy":-0.984,"dftCode":"Quantum-Espresso","dftFunctional":"RPBE","Equation":"0.5O2(g) + * -> O*"}}
]}}}

Search by Chemical Composition (partial match with ~ prefix)

curl -s -X POST "https://api.catalysis-hub.org/graphql" \
  -H "Content-Type: application/json" -d '{"query":"{ reactions(first: 3, chemicalComposition: \"~CO\") { edges { node { chemicalComposition reactionEnergy dftCode } } } }"}'

Response (truncated):

{"data":{"reactions":{"edges":[
  {"node":{"chemicalComposition":"Co9Cr2FeMnNiO20","reactionEnergy":1.910,"dftCode":"VASP-5.4.4"}},
  {"node":{"chemicalComposition":"Co9Cr2FeMnNiO20","reactionEnergy":0.648,"dftCode":"VASP-5.4.4"}},
  {"node":{"chemicalComposition":"Co10CrFeMnNiO20","reactionEnergy":3.167,"dftCode":"VASP-5.4.4"}}
]}}}

Query Publications

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"

def query_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")

References

• Catalysis Hub: https://www.catalysis-hub.org
• GraphQL Endpoint: https://api.catalysis-hub.org/graphql
• 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
• SUNCAT Center: https://suncat.stanford.edu