{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T07:49:59Z","timestamp":1775375399702,"version":"3.50.1"},"reference-count":33,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2023,2,2]],"date-time":"2023-02-02T00:00:00Z","timestamp":1675296000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Portuguese Foundation for Science and Technology (FCT)","award":["UIDB\/04650\/2020"],"award-info":[{"award-number":["UIDB\/04650\/2020"]}]},{"name":"Portuguese Foundation for Science and Technology (FCT)","award":["POCI-01-0145-FEDER- 030789"],"award-info":[{"award-number":["POCI-01-0145-FEDER- 030789"]}]},{"name":"Portuguese Foundation for Science and Technology (FCT)","award":["NORTE-08-5369-FSE-000047"],"award-info":[{"award-number":["NORTE-08-5369-FSE-000047"]}]},{"name":"Portuguese Foundation for Science and Technology (FCT)","award":["POCI-01-0247-FEDER-045940"],"award-info":[{"award-number":["POCI-01-0247-FEDER-045940"]}]},{"name":"Portuguese Foundation for Science and Technology (FCT)","award":["PT2020"],"award-info":[{"award-number":["PT2020"]}]},{"name":"FEDER","award":["UIDB\/04650\/2020"],"award-info":[{"award-number":["UIDB\/04650\/2020"]}]},{"name":"FEDER","award":["POCI-01-0145-FEDER- 030789"],"award-info":[{"award-number":["POCI-01-0145-FEDER- 030789"]}]},{"name":"FEDER","award":["NORTE-08-5369-FSE-000047"],"award-info":[{"award-number":["NORTE-08-5369-FSE-000047"]}]},{"name":"FEDER","award":["POCI-01-0247-FEDER-045940"],"award-info":[{"award-number":["POCI-01-0247-FEDER-045940"]}]},{"name":"FEDER","award":["PT2020"],"award-info":[{"award-number":["PT2020"]}]},{"name":"National Doctoral Program","award":["UIDB\/04650\/2020"],"award-info":[{"award-number":["UIDB\/04650\/2020"]}]},{"name":"National Doctoral Program","award":["POCI-01-0145-FEDER- 030789"],"award-info":[{"award-number":["POCI-01-0145-FEDER- 030789"]}]},{"name":"National Doctoral Program","award":["NORTE-08-5369-FSE-000047"],"award-info":[{"award-number":["NORTE-08-5369-FSE-000047"]}]},{"name":"National Doctoral Program","award":["POCI-01-0247-FEDER-045940"],"award-info":[{"award-number":["POCI-01-0247-FEDER-045940"]}]},{"name":"National Doctoral Program","award":["PT2020"],"award-info":[{"award-number":["PT2020"]}]},{"name":"European Regional Development Fund","award":["UIDB\/04650\/2020"],"award-info":[{"award-number":["UIDB\/04650\/2020"]}]},{"name":"European Regional Development Fund","award":["POCI-01-0145-FEDER- 030789"],"award-info":[{"award-number":["POCI-01-0145-FEDER- 030789"]}]},{"name":"European Regional Development Fund","award":["NORTE-08-5369-FSE-000047"],"award-info":[{"award-number":["NORTE-08-5369-FSE-000047"]}]},{"name":"European Regional Development Fund","award":["POCI-01-0247-FEDER-045940"],"award-info":[{"award-number":["POCI-01-0247-FEDER-045940"]}]},{"name":"European Regional Development Fund","award":["PT2020"],"award-info":[{"award-number":["PT2020"]}]},{"name":"Competitiveness and Internationalization Operational Programme","award":["UIDB\/04650\/2020"],"award-info":[{"award-number":["UIDB\/04650\/2020"]}]},{"name":"Competitiveness and Internationalization Operational Programme","award":["POCI-01-0145-FEDER- 030789"],"award-info":[{"award-number":["POCI-01-0145-FEDER- 030789"]}]},{"name":"Competitiveness and Internationalization Operational Programme","award":["NORTE-08-5369-FSE-000047"],"award-info":[{"award-number":["NORTE-08-5369-FSE-000047"]}]},{"name":"Competitiveness and Internationalization Operational Programme","award":["POCI-01-0247-FEDER-045940"],"award-info":[{"award-number":["POCI-01-0247-FEDER-045940"]}]},{"name":"Competitiveness and Internationalization Operational Programme","award":["PT2020"],"award-info":[{"award-number":["PT2020"]}]},{"name":"University of Texas at Austin","award":["UIDB\/04650\/2020"],"award-info":[{"award-number":["UIDB\/04650\/2020"]}]},{"name":"University of Texas at Austin","award":["POCI-01-0145-FEDER- 030789"],"award-info":[{"award-number":["POCI-01-0145-FEDER- 030789"]}]},{"name":"University of Texas at Austin","award":["NORTE-08-5369-FSE-000047"],"award-info":[{"award-number":["NORTE-08-5369-FSE-000047"]}]},{"name":"University of Texas at Austin","award":["POCI-01-0247-FEDER-045940"],"award-info":[{"award-number":["POCI-01-0247-FEDER-045940"]}]},{"name":"University of Texas at Austin","award":["PT2020"],"award-info":[{"award-number":["PT2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>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\u2013shell 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.<\/jats:p>","DOI":"10.3390\/ma16031275","type":"journal-article","created":{"date-parts":[[2023,2,2]],"date-time":"2023-02-02T05:44:45Z","timestamp":1675316685000},"page":"1275","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9389-700X","authenticated-orcid":false,"given":"Ant\u00f3nio","family":"Castro","sequence":"first","affiliation":[{"name":"Center of Physics of Minho and Porto Universities, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal"},{"name":"Laboratory of Physics for Materials and Emergent Technologies, LapMET, University of Minho, 4710-057 Braga, Portugal"}]},{"given":"Sebastian","family":"Calderon","sequence":"additional","affiliation":[{"name":"INL, International Iberian Nanotechnology Laboratory, Av. Mestre Jos\u00e9 Veiga, 4715-330 Braga, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7477-6934","authenticated-orcid":false,"given":"Lu\u00eds","family":"Marques","sequence":"additional","affiliation":[{"name":"Center of Physics of Minho and Porto Universities, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal"},{"name":"Laboratory of Physics for Materials and Emergent Technologies, LapMET, University of Minho, 4710-057 Braga, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2023,2,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1016\/j.matchemphys.2010.06.072","article-title":"Synthesis, Growth Mechanism, Photoluminescence and Field Emission Properties of Metal\u2013Semiconductor Zn\u2013ZnO Core\u2013Shell Microcactuses","volume":"124","author":"Khan","year":"2010","journal-title":"Mater. Chem. 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