Reactivity and oxidation of FexNi13-x nanoalloys
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 g...
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| Tipo de recurso: | tesis de maestría |
| Fecha de publicación: | 2019 |
| País: | España |
| Institución: | Universidad de Valladolid |
| Repositorio: | UVaDOC. Repositorio Documental de la Universidad de Valladolid |
| OAI Identifier: | oai:uvadoc.uva.es:10324/38473 |
| Acceso en línea: | http://uvadoc.uva.es/handle/10324/38473 |
| Access Level: | acceso abierto |
| Palabra clave: | Density functional theory Nanoalloys Nanoreactivity Electronic Structure |
| Sumario: | 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. |
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