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Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles
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 f...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9919104/ https://www.ncbi.nlm.nih.gov/pubmed/36770281 http://dx.doi.org/10.3390/ma16031275 |
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author | Castro, António Calderon, Sebastian Marques, Luís |
author_facet | Castro, António Calderon, Sebastian Marques, Luís |
author_sort | Castro, António |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-9919104 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99191042023-02-12 Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles Castro, António Calderon, Sebastian Marques, Luís Materials (Basel) Article 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. MDPI 2023-02-02 /pmc/articles/PMC9919104/ /pubmed/36770281 http://dx.doi.org/10.3390/ma16031275 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Castro, António Calderon, Sebastian Marques, Luís Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles |
title | Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles |
title_full | Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles |
title_fullStr | Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles |
title_full_unstemmed | Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles |
title_short | Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles |
title_sort | oxygen adsorption on polar and non-polar zn:zno heterostructures from first principles |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9919104/ https://www.ncbi.nlm.nih.gov/pubmed/36770281 http://dx.doi.org/10.3390/ma16031275 |
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