Comparative energies of Zn(II) cation localization as a function of the distance between two forming cation position aluminium ions in high-silica zeolites

Research on Chemical Intermediates

Volumn 30, Issue 1, 2004, Pages 99-103

  Kachurovskaya, Nelly A ^a   Zhidomirov, Georgii M ^b   Van Santen, Rutger A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

Author keywords

High silica zeolites; Periodic calculations; Sitting of Zn2+

Indexed keywords

ALGORITHMS; ALUMINUM; APPROXIMATION THEORY; COMPUTER SIMULATION; LATTICE CONSTANTS; MOLECULAR SPECTROSCOPY; POSITIVE IONS; SILICA; SUBSTITUTION REACTIONS; ZEOLITES;

HIGH-SILICA ZEOLITES; PERIODIC CALCULATIONS; SITTING OF ZN2+; STABILIZATION ENERGIES;

ZINC;

EID: 1642312552     PISSN: 09226168     EISSN: None     Source Type: Journal    
DOI: 10.1163/156856704322798089     Document Type: Article

References (14)

1. V. B. Kazansky, A. I. Serykh and A. T. Bell, Catal. Lett. 83, 191 (2002).
2. V. B. Kazansky, J. Catal. 216, 192 (2003).
3. V. B. Kazansky, A. I. Serykh and R. A. van Santen, Catal. Lett. 88, 211 (2003).
4. A. A. Shubin, G. M. Zhidomirov, V. B. Kazansky and R. A. van Santen, Catal. Lett. 90, 137 (2003).
5. G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).
6. G. Kresse and J. Hafner, J. Phys. Rev. B 49, 14251 (1994).
7. G. Kresse and J. Furthmüller, J. Comput. Mater. Sci. 6, 15 (1996).
8. G. Kresse and J. Furthmüller, J. Phys. Rev. B 54, 11169 (1996).
9. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
10. J. P. Perdew, K. Burke and Y. Wang, Phys. Rev. B 54, 16533 (1996).
11. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
12. G. Kresse and J. Hafner, J. Phys. Condens. Matter. 6, 8245 (1994).
13. B. Wichterlová, J. Dědeček and Z. Sobalík, in: 12th International Zeolite Conference, Material Research Society, p. 941 (1999).
14. A. A. Shubin, G. M. Zhidomirov, A. L. Yakovlev and R. A.van Santen, J. Phys. Chem. B 105, 4928 (2001).