Summary
A periodic Hartree-Fock study of Ti-containing zeolites was performed. The zeolitic framework was modeled by means of the chabazite structure. Two framework compositions were considered (TiO( Si1Ti )40 and 0.5) and the corresponding periodic structures were optimized in order to estimate the geometric and energetic features of the Ti sites. Cluster models were also considered for comparison. It arises that the main structural distortion of the zeolite lattice upon SiOTi substitution comes from the increment of the T-site volume. From the obtained results, the limitations of the different models are discussed.
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References
Taramasso M., Perego G. and Notari B., US Patent 4,410,501 (1983).
Perego G., Bellusi G., Corno C., Taramasso M., Buonomo F. and Esposito A.,New developments in zeolite science and tecnology, inStudies in Surface Science and Catalysis, edited by Y. Murakami, A. Ijima and J. Ward, Vol.28 (Elsevier, Amsterdam) 1986, p. 129.
Camblor M. A., Corma A. and Martínez A.,J. Chem. Soc. Chem. Commun. (1992) 589; Camblor M. A., Corma A. And Perez-Pariente J.,Zeolites,13 (1993) 82; Bellusi G., Carati A., Clerichi M. G., Esposito A., Millini R. And Buonomo F., Belg. Patent 1,001,038 (1989); Blasco T., Corma A., Navarro M. T. And Perez-Pariente J.,J. Catal.,156 (1995) 65.
Millini R., Previde Massara E., Perego G. and Bellusi G.,J. Catal.,137 (1992) 497; Tuel A., Diab J., Gelin P., Dufoux M., Dutel J. F. and Ben Taarit Y.,J. Mol. Catal.,63 (1990) 95.
Millini R., Perego G. and Seiti K.,Zeolites and Related Microporous Materials: State of the Art 1994 inStudies in Surface Science and Catalysis, edited by J. Weikamp, H. G. Karge, H. Pfeifer and W. Hölderich, Vol.84 (Elsevier, Amsterdam) 1994, p. 2123; Jentys A. and Catlow C.,Catal. Lett.,22 (1993) 251; De Man A. J. M. and Sauer J.,J. Phys. Chem.,100 (1996) 5025.
Zicovich-Wilson C. and Dovesi R.,J. Mol. Catal. A,119 (1997) 449.
Sauer J.,Chem. Rev.,89 (1989) 199.
Pisani C., Dovesi R. and Roetti C.,Hartree-Fock Ab Initio Treatment of Crystalline Solids, inLecture Notes in Chemistry Series, Vol.48 (Springer, Berlin) 1988; Dovesi R., Saunders V. R., Roetti C., CausàM., Harrison N. M., Orlando R. and Aprà E.,Crystal 95 user documentation (Università di Torino, Torino) 1995.
Frisch M. J., Trucks G. W., Schlegel H. B., Gill P. M. W., Johnson B. G., Wong M. W., Foresman J. B., Robb M. A., Head-Gordon M., Replogle E. S., Gomperts R., Andres J. L., Raghavachari K., Binkley J. S., Gonzalez C., Martin R. L., Fox D. J., Defrees D. J., Baker J., Stewart J. J. P. and Pople J. A.Gaussian 92ODFT (Revision G.3), (Gaussian, Inc., Pittsburgh, Pa.) 1993.
Press W. H., Flannery B. P., Teukolsk S. A. and Vetterling W. T.,Numerical Recipes (Cambridge University Press) 1989.
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Zicovich-Wilson, C.M., Dovesi, R. On the structure and stability ofTi-zeolites. A comparison of cluster and periodicab initio calculations. Nouv Cim D 19, 1785–1790 (1997). https://doi.org/10.1007/BF03185375
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DOI: https://doi.org/10.1007/BF03185375