Abstract
Quantum-mechanical computations of zeolite clusters with molecules of water and ammonia have been carried out. The clusters consisted of ten atoms of silicon and aluminum, where one atom of aluminum was also replaced with an atom of boron. Values of the bond length and bond angles have been obtained; the geometry of adsorption complexes and the bond energy for molecules of water and ammonia with atoms of aluminum and boron of a zeolite fragment have been determined. The computed values of bond energy for molecule probes yield the quantitative strength characteristic of zeolite aprotic acid centers.
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Millini, R., Perego, G., and Bellussi, G., Top. Catal., 1999, vol. 9, p. 13.
Kitaev, L.E., Koldasheva, E.M., and Kubasov, A.V, Abstracts of Papers, I Vsesoyuznoe soveshchanie “Dezaktivatsiya geterogennykh katalizatorov komponentami reaktsionnoi sredy, kinetika dezaktivatsii i regeneratsii katalizatorov” (I All-Union Conf. “Deactivation of Heterogeneous Catalysts by Components of Reaction Medium, the Kinetics of Deactivation and Regeneration of Catalysts”), Ufa, 1985, p. 65.
Abramova, A.V., Slivinskii, E.V., Matieva, Z.M., Kitaev, L.E., Yushchenko, V.V., Kubasov, A.A., and Tkachenko, O.P., Neftekhimiya, 2000, vol. 40, p. 278 [Pet. Chem. (Engl. Transl.), p. 248].
Anand, R., Khomane, R.B., Rao, B.S., and Kulkarni, B.D., Catal. Lett., 2002, vol. 78, p. 189.
Sauer, J., Ugliengo, P., Garrone, E., and Saunders, V., Chem. Rev., 1994, vol. 94, p. 2095.
Bates, S. and Dwyer, J., J. Phys. Chem., 1993, vol. 97, p. 5897.
Van Santen, R.A., Catal. Today, 1997, vol. 38, p. 377.
Van Santen, R.A., J. Mol. Catal. A: Chem., 1997, vol. 115, p. 405.
Zhidomirov, G.M. and Kazansky, V.B., Adv. Catal., 1986, vol. 34, p. 131.
Gale, J.D., Top. Catal, 1996, vol. 3, p. 169.
Nucholas, J.B., Top. Catal, 1997, vol. 4, p. 157.
Blaszkowski, S.R. and van Santen, R.A., Top. Catal, 1997, vol. 4, p. 145.
Tikhii, Ya.V., Moskalets, A.P., and Kubasov, A.A., Theor. Chem. Acc., 2007, vol. 117, p. 201.
Laikov, D.N. and Ustynyuk, Yu.A., Russ. Chem. Bull, 2005, vol. 54, p. 820.
Domracheva, T.M. and Stepanov, N.F., Zh. Fiz. Khim., 2000, vol. 74, p. 132 [Russ. J. Phys. Chem. A (Engl. Transl.), vol. 74, p. 121].
Dessau, R.M., Schlenker, J.L., and Higgins, J.B., Zeolites, 1990, vol. 10, p. 522.
Gutierrez, G. and Johansson, B., Phys. Rev. B: Condens. Matter, 2002, vol. 65, p. 104202.
Flodstrom, S.A. and Martinsson, C.W.B., Phys. Rev. Lett., 1978, vol. 40, p. 503.
Tikhii, Ya.V., Cand. Sci. (Chem.) Dissertation, Moscow, 2005, p. 87.
Domracheva, T.M., Novakovskaya, Yu.V., Kubasov, A.A., and Stepanov, N.F., Zh. Fiz. Khim., 1999, vol. 73, p. 1249 [Russ. J. Phys. Chem. A (Engl. Transl.) vol. 73, p. 1115].
Kim, K. and Jordan, K.D., J. Phys. Chem., 1994, vol. 98, p. 10089.
Tikhii, Ya.V., Kubasov, A.A., and Stepanov, N.F., Russ. J. Phys. Chem., 2005, vol. 79, p. 1494.
Abramova, A.V., Slivinskii, E.V., Kitaev, L.E., Yushchenko, V.V., Kubasov, A.A., and Tkachenko, O.P., Neftekhimiya, 2000, vol. 40, p. 181 [Pet. Chem. (Engl. Transl.), p. 158].
Bukina, Z.M., Kitaev, L.E., Yushchenko, V.V., Abramova, A.V., and Slivinskii, E.V., Neftekhimiya, 2003, vol. 43, p. 179 [Pet. Chem. (Engl. Transl.), p 159].
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Original Russian Text © S.V. Malyshev, A.A. Kubasov, L. E. Kitaev, 2009, published in Vestnik Moskovskogo Universiteta. Khimiya, 2009, No. 1, pp. 9–16.
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Malyshev, S.V., Kubasov, A.A. & Kitaev, L.E. Quantum-mechanical simulation of the interaction of aluminum- and boron-containing zeolite clusters with molecules of water and ammonia. Moscow Univ. Chem. Bull. 64, 6–12 (2009). https://doi.org/10.3103/S0027131409010027
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DOI: https://doi.org/10.3103/S0027131409010027