Data · dataset · 2026
Understanding catalytic activity, hydrogen adsorption and methanol dissociation on TiO<sub>2</sub> and Pt/TiO<sub>2</sub> surface
Listed in ZivaHub and Deakin Research Online and DMU Figshare — shown once because both records carry DOI 10.17034/32640351.v1
Heterogeneous catalysis is universally acknowledged as a paramount approach in a wide range of the chemical, biological, and energy industries.
Description
Moreover, heterogeneous catalysis has also been applied to solving the problem of many aspects in our daily life, such as environmental enhancement, energy shortage, efficient synthesis. Just as its name implies, heterogeneous catalysis is catalysis where the phase of catalyst differs from the reactants or products.
Normally, it usually happens at the gas-solid or liquid-solid interface. This PhD thesis mainly addresses two types of heterogeneous reactions: the one happens at the interface between gas and solid (chapter 3, chapter 5 and chapter 6), and the other occurs between liquid and solid (chapter 4). According to the reaction properties, we tackle these two kinds of reactions with different methods.
Read the rest (1 more)
The gas-solid reactions are solved by traditional density functional theory (DFT) method; while liquid-solid reactions are carried out using ab initio molecular dynamics (MD) simulations.<br><br><i>Thesis is embargoed until 31st December 2027</i>.<br><br>
Links
Where it is published
- DOI doi.org/10.17034/32640351.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 · Earth & Environmental Science · Earth & Environmental Science · Earth & Environmental Science · Life Sciences · Life Sciences · Life Sciences
- Inferred from text
- Environmental biotechnology 69%
Provenance · 3 source records, 15 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ZivaHub | oai:figshare.com:article/32640351 | 5 d ago | JSON v1 |
| Deakin Research Online | oai:figshare.com:article/32640351 | 5 d ago | JSON v1 |
| DMU Figshare | oai:figshare.com:article/32640351 | 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].anzsrc:group:4103 | enrichment · zivahub uct ac za | taxonomy-embedding@1.1.0 | title+keywords+description (69%) |
| 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 · figshare dmu ac uk | connector:figshare_dmu_ac_uk@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 · figshare dmu ac uk | connector:figshare_dmu_ac_uk@1.0.0 | |
| 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 |