Skip to main content Accessibility help
×
Home

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

  • Natalya Mezentseva (a1), Vladislav Aleksandrovich Sadykov (a2), Vasilii Ivanovich Avdeev (a3) and Vladimir L'vovich Kuznetsov (a4)

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.

Copyright

References

Hide All
1. Sadykov, V.A., Kuznetsova, T.G.. et al. , Chemistry for Sustain. Developm. 11, 249 (2003).
2. Kuznetsova, T.G., Sadykov, V.A., et al. RF Patent No. 2194573 of 17.09.01.
3. Sadykov, V. A., Kuznetsova, T.G. et al. Mat. Res. Symp. Proc. 703, 529 (2002).
4. Sadykov, V.A., et al. Topics in Catalysis 32, 29 (2005).
5. Sadykov, V.A., Bunina, R.V., et al. , J. Catal. 2001, 200, 117.
6. Linsen, B. G., Kess, Academic P.Physical and Chemical aspects of adsorbents and catalysts”.London and New York, 1970, 332383.
7. Inorganic crystal structure database (ICSD). Canad. Journ. Chem. 46, 3491 (1968).
8. Allinger, N.L. J. Am. Chem. Soc. 99:8127, 1977.
9. Frisch, M. J., Trucks, G. W., Schlegel, H. B. at al., Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh PA, 2001.
10. Parr, R.G., Yang, W., Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
11. Hohenberg, P., Kohn, W., Phys.Rev. B 136 (1964) 864.
12. Kohn, W., Sham, L.S., Phys.Rev. A 140 (1965) 1133.
13. Becke, A.D., Phys. Rev. A, 38 (1988) 3098.
14. Becke, A.D., J. Chem. Phys. 98 (1993) 5648.
15. Lee, C., Yang, W., Parr, R.G., Phys. Rev. B, 37 (1988) 785.
16. Krishnan, R., Seger, J. S., Pople, J. A., J. Chem. Phys. 72 (1980) 650.
17. Stevens, W., Bash, H., Krauss, J., J. Chem. Phys. 81 (1984) 6026.
18. Clearfild, A. Rev. Pure & Appl. Chem. 1964, 14, 19.
19. Miehe-Brendle, J., Khouchaf, L., Baron, J., Le Dred, R., Tuilier, M.-H.. Microporous Materials 11 (1997) 171183.
20. Clearfild, A. J. Mater.Res. 1990, 5, 161.
21. Singhal, , Toth, L.M., Lin, J.S., and Affholter, K. J. Am. Chem. Soc. 1996, 118, 1152911534.

Keywords

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

  • Natalya Mezentseva (a1), Vladislav Aleksandrovich Sadykov (a2), Vasilii Ivanovich Avdeev (a3) and Vladimir L'vovich Kuznetsov (a4)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed