Analysis of the structural specificity of ZrO2 nanoparticles in pillared clays by modeling the condensation process in ZrOCl2*8H2O solutions

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.

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References

  1. 1.

    V.A. Sadykov, T.G.Kuznetsova. et al, Chemistry for Sustain. Developm. 11, 249 (2003).

    CAS  Google Scholar 

  2. 2.

    T.G. Kuznetsova, V.A. Sadykov et al, RF Patent No. 2194573 of 17.09.01.

  3. 3.

    V. A. Sadykov, T.G. Kuznetsova et al. Mat. Res. Symp. Proc. 703, 529 (2002).

    CAS  Google Scholar 

  4. 4.

    V.A. Sadykov et al, Topics in Catalysis 32, 29 (2005).

    CAS  Article  Google Scholar 

  5. 5.

    V.A. Sadykov, R.V. Bunina, et al, J. Catal. 2001, 200, 117.

    CAS  Article  Google Scholar 

  6. 6.

    B. G. Linsen, Academic P. Kess “Physical and Chemical aspects of adsorbents and catalysts”.London and New York, 1970, 332–383.

  7. 7.

    Inorganic crystal structure database (ICSD). Canad. Journ. Chem. 46, 3491 (1968).

  8. 8.

    Allinger, N.L. J. Am. Chem. Soc. 99:8127, 1977.

    CAS  Article  Google Scholar 

  9. 9.

    M. J. Frisch, G. W. Trucks, H. B. Schlegel at al., Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh PA, 2001.

  10. 10.

    R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.

  11. 11.

    P. Hohenberg, W. Kohn, Phys.Rev. B 136 (1964) 864.

    Article  Google Scholar 

  12. 12.

    W. Kohn, L.S.Sham, Phys.Rev. A 140 (1965) 1133.

    Article  Google Scholar 

  13. 13.

    A.D. Becke, Phys. Rev. A, 38 (1988) 3098.

    CAS  Article  Google Scholar 

  14. 14.

    A.D. Becke, J. Chem. Phys. 98 (1993) 5648.

    CAS  Article  Google Scholar 

  15. 15.

    C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37 (1988) 785.

    CAS  Article  Google Scholar 

  16. 16.

    R. Krishnan, J. S. Seger, J. A. Pople, J. Chem. Phys. 72 (1980) 650.

    CAS  Article  Google Scholar 

  17. 17.

    W. Stevens, H.Bash, J. Krauss, J. Chem. Phys. 81 (1984) 6026.

    Article  Google Scholar 

  18. 18.

    Clearfild, A. Rev. Pure & Appl. Chem. 1964, 14, 19.

    Google Scholar 

  19. 19.

    J. Miehe-Brendle, L. Khouchaf, J. Baron, R. Le Dred, M.-H. Tuilier. Microporous Materials 11 (1997) 171–183.

    CAS  Article  Google Scholar 

  20. 20.

    Clearfild, A. J. Mater.Res. 1990, 5, 161.

    Article  Google Scholar 

  21. 21.

    Singhal, L.M. Toth, J.S.Lin, and K. Affholter J. Am. Chem. Soc. 1996, 118, 11529–11534.

    CAS  Article  Google Scholar 

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Correspondence to N. V. Mezentseva.

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Mezentseva, N.V., Sadykov, V.A., Avdeev, V.I. et al. Analysis of the structural specificity of ZrO2 nanoparticles in pillared clays by modeling the condensation process in ZrOCl2*8H2O solutions. MRS Online Proceedings Library 894, 08940605 (2005). https://doi.org/10.1557/PROC-0894-LL06-05

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