2026-05-18T09:29:05Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/384732025-01-21T11:02:33Zcom_10324_38col_10324_787
UVaDOC
advisor
Vega Hierro, Andrés
author
Vinuesa Sanz, Guillermo
editor
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.
spa
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Reactivity and oxidation of FexNi13-x nanoalloys
info:eu-repo/semantics/masterThesis
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URL
https://uvadoc.uva.es/bitstream/10324/38473/1/TFM-G986.pdf
File
MD5
45794fd44e1c4ab7de3041fb7486b5c4
45807828
application/pdf
TFM-G986.pdf