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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 ,
Vladislav Aleksandrovich Sadykov ,
Vasilii Ivanovich Avdeev  and
Vladimir L'vovich Kuznetsov
Natalya Mezentseva
Affiliation:
[email protected], Boreskov Institute of Catalysis, Prospekt Akademika Lavrentieva 5, Novosibirsk, N/A, 630090, Russian Federation
Vladislav Aleksandrovich Sadykov
Affiliation:
[email protected], Boreskov Institute of Catalysis, Heterogeneous catalysis, Russian Federation
Vasilii Ivanovich Avdeev
Affiliation:
[email protected], Boreskov Institute of Catalysis, Heterogeneous catalysis, Russian Federation
Vladimir L'vovich Kuznetsov
Affiliation:
[email protected], 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.

Keywords

nanostructuresimulationZr
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 894: Symposium LL – Combinatorial Methods and Informatics in Materials Science , 2005 , 0894-LL06-05
Copyright
Copyright © Materials Research Society 2006

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References

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