Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/85224
Registo completo
Campo DC | Valor | Idioma |
---|---|---|
dc.contributor.author | Castro, António | por |
dc.contributor.author | Calderon, Sebastian | por |
dc.contributor.author | Marques, L. | por |
dc.date.accessioned | 2023-06-27T10:30:38Z | - |
dc.date.available | 2023-06-27T10:30:38Z | - |
dc.date.issued | 2023-02-02 | - |
dc.identifier.citation | Castro, A.; Calderon, S.; Marques, L. Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles. Materials 2023, 16, 1275. https://doi.org/10.3390/ma16031275 | por |
dc.identifier.uri | https://hdl.handle.net/1822/85224 | - |
dc.description.abstract | Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications, such as oxygen scavengers for food packaging applications. Under atmospheric conditions, ZnO grows on the surface of Zn via an oxidation process. The mechanisms governing Zn oxidation are still not fully understood, with classical oxidation models, such as the Cabrera Mott, underestimating the oxide thickness of Zn:ZnO core–shell structures. In this work, Ab initio DFT calculations were performed to assess the adsorption properties of oxygen molecules on Zn:ZnO heterostructures to help elucidate the mechanisms involved in the growth of a ZnO film on a Zn substrate. Results suggest that the charge transfer mechanism from the Zn:ZnO heterostructures to the adsorbed oxygen layer can be promoted by two different processes: the electronic doping of ZnO due to the formation of the Zn:ZnO interface and the excess surface charge due to the presence of dangling bonds on the as cleaved ZnO. | por |
dc.description.sponsorship | This research was funded by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Funding Contract UIDB/04650/2020, project NANOXYPACK co-financed via FEDER (PT2020) POCI-01-0145-FEDER- 030789, through European Social Fund (FSE), under the National Doctoral Program in “Surfaces Engineering and Protection”, NORTE-08-5369-FSE000047, and under the project MCTool21 “Manufacturing of cutting tools for the 21st century: from nanoscale material design to numerical process simulation” (reference: POCI-01-0247-FEDER-045940), co-financed by the European Regional Development Fund, through Portugal 2020 (PT2020), and by the Competitiveness and Internationalization Operational Programme (COMPETE 2020). | por |
dc.language.iso | eng | por |
dc.publisher | Multidisciplinary Digital Publishing Institute (MDPI) | por |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04650%2F2020/PT | por |
dc.relation | POCI-01-0145-FEDER-030789 | por |
dc.relation | NORTE-08-5369-FSE000047 | por |
dc.relation | POCI-01-0247-FEDER-045940 | por |
dc.rights | openAccess | por |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | por |
dc.subject | Zn:ZnO heterostructures | por |
dc.subject | Density functional theory | por |
dc.subject | O2 adsorption | por |
dc.subject | Zn | por |
dc.subject | ZnO heterostructures | por |
dc.subject | O adsorption 2 | por |
dc.title | Oxygen adsorption on polar and non-polar Zn:ZnO heterostructures from first principles | por |
dc.type | article | por |
dc.peerreviewed | yes | por |
dc.relation.publisherversion | https://www.mdpi.com/1996-1944/16/3/1275 | por |
oaire.citationStartPage | 1 | por |
oaire.citationEndPage | 10 | por |
oaire.citationIssue | 3 | por |
oaire.citationVolume | 16 | por |
dc.date.updated | 2023-02-10T14:30:01Z | - |
dc.identifier.eissn | 1996-1944 | - |
dc.identifier.doi | 10.3390/ma16031275 | por |
dc.subject.wos | Science & Technology | por |
sdum.journal | Materials | por |
oaire.version | VoR | por |
dc.identifier.articlenumber | 1275 | por |
Aparece nas coleções: |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
materials-16-01275.pdf | 4,15 MB | Adobe PDF | Ver/Abrir |
Este trabalho está licenciado sob uma Licença Creative Commons