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Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling of the Condensation Process in ZrOCl2*8H2O Solutions

Published online by Cambridge University Press:  26 February 2011

Natalya Mezentseva
Affiliation:
mnv@catalysis.nsk.su, Boreskov Institute of Catalysis, Prospekt Akademika Lavrentieva 5, Novosibirsk, N/A, 630090, Russian Federation
Vladislav Aleksandrovich Sadykov
Affiliation:
sadykov@catalysis.nsk.su, Boreskov Institute of Catalysis, Heterogeneous catalysis, Russian Federation
Vasilii Ivanovich Avdeev
Affiliation:
via@catalysis.nsk.su, Boreskov Institute of Catalysis, Heterogeneous catalysis, Russian Federation
Vladimir L'vovich Kuznetsov
Affiliation:
kuznet@catalysis.nsk.su, Boreskov Institute of Catalysis, Heterogeneous catalysis, Russian Federation
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Abstract

A combination of quantum-chemical approaches including DFT, semiempirical PM3 and molecular mechanics (force field MM+) methods has been applied for analysis of the structure of polynuclear hydroxocomplexes of Zr in diluted solutions of its oxochloride as precursors of zirconia nanoparticles in zirconia-pillared clays. Relative stability of complexes differing by their size and shape has been estimated.

Type
Research Article
Copyright
Copyright © Materials Research Society 2006

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Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling of the Condensation Process in ZrOCl2*8H2O Solutions
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Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling of the Condensation Process in ZrOCl2*8H2O Solutions
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