The impact of Cu atoms on the reactivity of ZrO2 oligomers |
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| Authors: | Bárbara Herrera Francisco Gracia Paulo Araya Alejandro Toro-Labbé |
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| Institution: | (1) QTC, Departamento de Química Física, Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, 6094411, Chile;(2) Centro de Investigación Interdisciplinaria Avanzada de Ciencias de Materiales (CIMAT), Santiago, Chile;(3) Departamento de Ingeniería Química, Universidad de Chile, Av. Blanco Encalada 2008, Santiago, Chile |
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| Abstract: | A theoretical study on (ZrO2)
n
(n = 1–5) and Cu/ZrO2 oligomers is presented, DFT/B3LYP/6-31G** calculations along with Lanl2DZ pseudopotentials on metallic centers have been
used to predict ionization potentials and electron affinities, chemical potentials and bandgaps indicating that the reactivity
reaches reasonably constant values at n = 5. The effect of copper atoms adsorbed on (ZrO2)
n
is discussed and the reactivity of oligomers of ZrO2 and Cu/ZrO2 are compared, results indicate that Cu activates the systems by localizing the specific nucleophilic and electrophilic reactivity. |
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| Keywords: | Zirconia DFT Copper Theoretical |
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