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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:
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.

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

REFERENCES

1. Sadykov, V.A., Kuznetsova, T.G.. et al. , Chemistry for Sustain. Developm. 11, 249 (2003).Google Scholar
2. Kuznetsova, T.G., Sadykov, V.A., et al. RF Patent No. 2194573 of 17.09.01.Google Scholar
3. Sadykov, V. A., Kuznetsova, T.G. et al. Mat. Res. Symp. Proc. 703, 529 (2002).Google Scholar
4. Sadykov, V.A., et al. Topics in Catalysis 32, 29 (2005).Google Scholar
5. Sadykov, V.A., Bunina, R.V., et al. , J. Catal. 2001, 200, 117.Google Scholar
6. Linsen, B. G., Kess, Academic P. “Physical and Chemical aspects of adsorbents and catalysts”.London and New York, 1970, 332–383.Google Scholar
7. Inorganic crystal structure database (ICSD). Canad. Journ. Chem. 46, 3491 (1968).Google Scholar
8. Allinger, N.L. J. Am. Chem. Soc. 99:8127, 1977.Google Scholar
9. Frisch, M. J., Trucks, G. W., Schlegel, H. B. at al., Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh PA, 2001.Google Scholar
10. Parr, R.G., Yang, W., Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.Google Scholar
11. Hohenberg, P., Kohn, W., Phys.Rev. B 136 (1964) 864.Google Scholar
12. Kohn, W., Sham, L.S., Phys.Rev. A 140 (1965) 1133.Google Scholar
13. Becke, A.D., Phys. Rev. A, 38 (1988) 3098.Google Scholar
14. Becke, A.D., J. Chem. Phys. 98 (1993) 5648.Google Scholar
15. Lee, C., Yang, W., Parr, R.G., Phys. Rev. B, 37 (1988) 785.Google Scholar
16. Krishnan, R., Seger, J. S., Pople, J. A., J. Chem. Phys. 72 (1980) 650.Google Scholar
17. Stevens, W., Bash, H., Krauss, J., J. Chem. Phys. 81 (1984) 6026.Google Scholar
18. Clearfild, A. Rev. Pure & Appl. Chem. 1964, 14, 19.Google Scholar
19. Miehe-Brendle, J., Khouchaf, L., Baron, J., Le Dred, R., Tuilier, M.-H.. Microporous Materials 11 (1997) 171–183.Google Scholar
20. Clearfild, A. J. Mater.Res. 1990, 5, 161.Google Scholar
21. Singhal, , Toth, L.M., Lin, J.S., and Affholter, K. J. Am. Chem. Soc. 1996, 118, 11529–11534.Google Scholar