Data · dataset · 2026
First-principles calculation of ethylene epoxidation on metal surfaces
Listed in ZivaHub and Deakin Research Online and DMU Figshare and UCL Research Data Repository — shown once because both records carry DOI 10.17034/32632677.v1
Ethylene epoxidation is one of the essential chemical catalytic reactions.
Description
However, how to develop catalysts with high ethylene epoxide (EO) selectivity to reduce the by-product has become an enduring hot topic in the industry. In this work, DFT calculations were utilized to study the mechanism and properties of the catalytic system for ethylene epoxidation.
Coverage-dependent microkinetic modeling was developed to quantitatively reveal the ethylene epoxidation kinetics under industrial conditions. Molecular dynamics methods were comprehensively employed to understand ethylene epoxidation's reaction trajectories and transition state characteristics on metal surfaces at the finite temperature. <br><br><i>Thesis embargoed until 31July 2027.</i>
Links
Where it is published
- DOI doi.org/10.17034/32632677.v1 ↗
DOI / persistent id · from zivahub uct ac za
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from zivahub uct ac za
Topics
- From keywords
- Density functional theory · Density functional theory · Density functional theory · Density functional theory · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Life Sciences · Life Sciences · Life Sciences · Life Sciences
Provenance · 4 source records, 17 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ZivaHub | oai:figshare.com:article/32632677 | 5 d ago | JSON v1 |
| Deakin Research Online | oai:figshare.com:article/32632677 | 5 d ago | JSON v1 |
| DMU Figshare | oai:figshare.com:article/32632677 | 5 d ago | JSON v1 |
| UCL Research Data Repository | oai:figshare.com:article/32632677 | 5 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · rdr ucl ac uk | connector:rdr_ucl_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · dro deakin edu au | connector:dro_deakin_edu_au@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · rdr ucl ac uk | connector:rdr_ucl_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | mapping · rdr ucl ac uk | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[method].local:method:dft | mapping · zivahub uct ac za | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[method].local:method:dft | mapping · dro deakin edu au | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[method].local:method:dft | mapping · figshare dmu ac uk | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| description | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/description |
| license_text | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| publication_date | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | |
| title | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/title |