Data · dataset · 2023
Atomic coordinates of DFT-optimized Pt structures with O, N, and NHx species in surface or interstitial locations
Listed in RADAR and RADAR4Memory — shown once because both records carry DOI 10.35097/1764
An archive with xyz-coordinates of atoms in 4-layer Pt(100) slabs and species present in their surface or interstitial locations under conditions of ammonia oxidation over Pt-based catalysts.
Description
The species enclosed are O, N, and NHx. The atomic coordinates of these structures were optimized by DFT and are available in txt format.
Links
Where it is published
- DOI doi.org/10.35097/1764 ↗
DOI / persistent id · from radar service eu de
Catalogue records · 1
- OAI-PMH record radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=oai_dc&identifier… ↗
metadata API · from radar service eu de
Topics
- From keywords
- Chemistry · Chemistry · Earth & Environmental Science · Earth & Environmental Science
- Inferred from text
- Density functional theory 65% · Physical chemistry 71%
Provenance · 2 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RADAR | 10.35097/1764 | 8 d ago | JSON v1 |
| RADAR4Memory | 10.35097/1764 | 8 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].anzsrc:group:3406 | enrichment · radar service eu de | taxonomy-embedding@1.1.0 | title+keywords+description (71%) |
| concepts[field].local:field:chemistry | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[method].local:method:dft | enrichment · radar service eu de | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/description |
| license | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/rights |
| publication_date | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| title | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/title |