Data · dataset · 2023
Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts
Listed in Materials Cloud Archive
This dataset includes all the atomic coordinates of the optimized computational models from electronic structure calculations reported in the manuscript.
Description
In this work, we highlight that single-site noble metal dopants on the Cu surface can influence C–O bond dissociation in a key selectivity-determining intermediate (e.g., oxygen-bound *CH₂CHO), which in turn direct the post-C–C coupling pathways to ethylene versus ethanol.
Combining theoretical and experimental analyses, we demonstrate that the favorability of C–O bond scission is controlled by the oxygen affinity of the metal dopant on the Cu catalyst. We find that the selectivity ratio of ethylene-to-ethanol displays a volcano relationship with respect to the oxygen binding strength on the doped surfaces.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/c3px7-y0k21 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:4b-cf ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/c3px7-y0k21 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- CO2 electroreduction · Selectivity · Single-site doped catalysts
- Inferred from text
- Catalysis and mechanisms of reactions 76%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | c3px7-y0k21 | 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 (76%) |
| concepts[topic].invenio_subject:archive_materialscloud_org:co2-electroreduction | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:selectivity | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:single-site-doped-catalysts | 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 |