Data · dataset · 2026
A dataset of CeO2 based DACs for CO oxidation
Listed in ScienceDB
This database contains complete structural data and computational input/output files for 153 dual-atom modified CeO2 catalysts.
Description
The data are organized into three main packages:1. DFT calculations (7.03 GB): This package includes the catalyst structures before and after geometry optimization, optimized adsorption geometries for reactants, intermediates, and products, as well as input and output files for transition-state searches.2.
Frequency analysis (438.54 MB): This package provides the input and output files from vibrational frequency calculations performed with VASP.3. Electronic properties (58.53 GB): This package consists of Bader charge analysis and density of states calculation files, also generated using VASP.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.36611 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Climate change science 68% · Density functional theory 65%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.36611 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].anzsrc:group:3702 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (68%) |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:dft | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license_text | source · scidb cn | connector:scidb_cn@1.0.0 | |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |