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oai:uvadoc.uva.es:10324/384732025-01-21T11:02:33Zcom_10324_38col_10324_787

Vega Hierro, Andrés d95cc95c5c74f0c6 500 0000-0002-8148-5702 Vinuesa Sanz, Guillermo cfdc0c1b080da6b8 600 0000-0003-0389-3409 Universidad de Valladolid. Facultad de Ciencias EDUVA45 500 2019-10-09T17:10:53Z 2019-10-09T17:10:53Z 2019 http://uvadoc.uva.es/handle/10324/38473 First-principles calculations were conducted for charged iron-nickel nanoalloys to study their structural and electronic properties. These can help in determining their reactivity and stability, to asses if they are good candidates as catalysts for some chemical reactions, and to determine optimal geometries and chemical compositions in this context. We calculated global reactivity indicators (such as electronegativity) that allow us to foresee the best chemical compositions for oxidation, and local reactivity indicators (Fukui functions) that predict which sites of the clusters are, on average, the most reactive ones. Oxygen absorption calculations for the most and least electronegative clusters have also been made to _nd out which sites are the optimal for oxygen molecules adsorption. Departamento de Física Teórica, Atómica y Óptica Máster en Física application/pdf spa info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 Internacional Density functional theory Nanoalloys Nanoreactivity Electronic Structure Reactivity and oxidation of FexNi13-x nanoalloys info:eu-repo/semantics/masterThesis THUMBNAIL TFM-G986.pdf.jpg TFM-G986.pdf.jpg IM Thumbnail image/jpeg 3684 https://uvadoc.uva.es/bitstream/10324/38473/4/TFM-G986.pdf.jpg c0aaf04a400f814a6faca3a5056f8234 MD5 4 LICENSE license.txt license.txt text/plain 3926 https://uvadoc.uva.es/bitstream/10324/38473/3/license.txt 017313583e37a1e4d1253e1ef6c66c6c MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 817 https://uvadoc.uva.es/bitstream/10324/38473/2/license_rdf 975848b171c53b753f7e445c8b5bc0e1 MD5 2 ORIGINAL TFM-G986.pdf TFM-G986.pdf application/pdf 45807828 https://uvadoc.uva.es/bitstream/10324/38473/1/TFM-G986.pdf 45794fd44e1c4ab7de3041fb7486b5c4 MD5 1 10324/38473 oai:uvadoc.uva.es:10324/38473 2025-01-21 12:02:33.521 UVaDOC repositorio@uva.es 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