Data · dataset · 2019
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
Listed in Materials Cloud Archive
We present a large dataset of adsorption of H, C, N, O and S onto more than 2,000 metallic and bimetallic alloy surfaces, consisting of approximately 90,000 DFT calculations performed in Quantum Espresso.
Description
The alloys are constructed from all possible combinations of 37 metals into AB and A3B stoichiometries, in the L1_0 and L1_2 structures respectively, where the 37 metals in the A1 structure are included as well. Slabs are cleaved along the 111 facet for A1 and L1_2 and along the 101 facet for L1_0, and all possible adsorption sites are sampled.
In addition to the monoatomic adsorbates, adsorption of CH, CH2, CH3, NH, NH2, OH, H2O and SH is sampled for a smaller subset of alloys.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/xxdhq-f1v83 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:2019.0015/v1 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/xxdhq-f1v83 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- Chemisorption · DFT · Heterogeneous catalysis · surfaces
- From keywords
- Chemistry · Density functional theory
- Inferred from text
- Catalysis and mechanisms of reactions 79%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | xxdhq-f1v83 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:340601 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (79%) |
| concepts[field].local:field:chemistry | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[method].local:method:dft | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[topic].invenio_subject:archive_materialscloud_org:chemisorption | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:dft | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:heterogeneous-catalysis | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:surfaces | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |