RT info:eu-repo/semantics/masterThesis
T1 Reactivity and oxidation of FexNi13-x nanoalloys
A1 Vinuesa Sanz, Guillermo
A2 Universidad de Valladolid. Facultad de Ciencias
K1 Density functional theory
K1 Nanoalloys
K1 Nanoreactivity
K1 Electronic Structure
AB 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.
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/38473
UL http://uvadoc.uva.es/handle/10324/38473
LA spa
NO Departamento de Física Teórica, Atómica y Óptica
DS UVaDOC
RD 19-abr-2024