Data · dataset · 2026
Dados DFT sobre ativação de O2 para formar ROS na superfície Ag3PO4(110) com a adsorção de clusters Agx
Listed in REDU - Unicamp Institutional Research Data Repository
This research builds a DFT/VASP workflow to study how metallic Ag clusters (Ag₁–Ag₅) form and stabilize on Ag₃PO₄ surfaces and how they affect O₂ adsorption, linking surface thermodynamics to catalytic/photocatalytic reactivity.
Description
It benchmarks bulk reference energies, compares multiple surface terminations (ST1–ST6) via surface energies to select the most stable slab, then evaluates cluster stability and O₂ adsorption geometries/energies, supported by Python automation for slab/supercell preparation and post-processing of key descriptors such as work function and Ag d-band center
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2FDKZKT4 ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/dkzkt4 ↗
DOI / persistent id · from redu unicamp br
Catalogue records · 1
- Dataverse API redu.unicamp.br/api/datasets/:persistentId/?persistentId=doi%3A10.25824%2Fredu… ↗
metadata API · from redu unicamp br
Topics
- From keywords
- Chemistry · Density functional theory · Physics
- Inferred from text
- Physical chemistry 73%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/DKZKT4 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3406 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| concepts[field].dataverse_subject:chemistry | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[method].local:method:dft | mapping · redu unicamp br | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| created_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| description | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /description |
| publication_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| title | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /name |
| updated_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| version_label | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 |