The impact of Cu atoms on the reactivity of ZrO2 oligomers
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. © Springer-Verlag 2008.
Más información
Título según WOS: | The impact of Cu atoms on the reactivity of ZrO2 oligomers |
Título según SCOPUS: | The impact of Cu atoms on the reactivity of ZrO2 oligomers |
Título de la Revista: | JOURNAL OF MOLECULAR MODELING |
Volumen: | 15 |
Número: | 4 |
Editorial: | Springer |
Fecha de publicación: | 2009 |
Página de inicio: | 405 |
Página final: | 410 |
Idioma: | English |
URL: | http://link.springer.com/10.1007/s00894-008-0393-x |
DOI: |
10.1007/s00894-008-0393-x |
Notas: | ISI, SCOPUS |