Data · dataset · 2026
Database of CO oxidation over single-atom doped CeO2 catalysts
Listed in ScienceDB
This database integrates comprehensive structural data and computational input/output files for pure CeO2(111) and 20 M-CeO2(111) catalysts.
Description
It is structured into five main components:(1) DFT calculation data of M-CeO2 by VASP.zip (1.41 GB) contains catalyst structures before and after optimization, adsorption configurations of reactants and products, along with input and output files for transition state searches;(2) Frequency analysis data of M-CeO2 by VASP.zip (118.99 MB) contains input and output data from frequency calculations;(3) Bader charge data of M-CeO2 by VASP.zip (5.56 GB) contains input and output data from Bader charge analysis;(4) COHP data of M-CeO2 by VASP.zip (150.30 GB) contains input and output data from Crystal Orbital Hamilton Population (COHP) analysis;(5) DOS data of M-CeO2 by VASP.zip (33.61 GB) contains input and output data from density of states (DOS) calculations.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.35455 ↗
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
- Density functional theory 65%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.35455 | 8 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| 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 |