2026-05-15T13:24:56Zhttps://uvadoc.uva.es/oai/request

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

Vega Hierro, Andrés Vinuesa Sanz, Guillermo Universidad de Valladolid. Facultad de Ciencias 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