Abstract
After a general introduction on zeolites and their properties, we will show how the current quantum chemical methods allow nowadays the simulation of catalytic models that become more and more realistic. Predictability of activity, selectivity and stability based on known structures of catalysts can be considered the main aim of the theoretical approach to catalysis. Here for a particular class of heterogeneous catalysts, the acidic zeolites, and for a particular class of reactions, the aromatics isomerization reactions, we will describe a quantum mechanic study of a reaction pathway investigation. The cluster approach method as well as electronic structure periodic method will be used for this purpose.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
Barrer, R. M. Zeolite and Clay Minerals as Sorbents and Molecular Sieves; Ed.; Academic Press: London, New York, San Fransisco, 1978.
Van Santen, R. A.; Kramer, G. J. Chem. Rev. 1995, 3, 637–660.
Meier, W. M.; Olson, D. H.; Baerlocher, C. Zeolites 1996, 17, 1–230. (b) Thomas, J. M.; Thomas, W. J. Principles and Practice of Heterogeneous Catalysis; Eds.; VCH: Weinheim, New York, 1997; pp 6–10.
Csicsery, S. M. Zeolites 1984, 4, 202–213. (b) Fraenkel, D.; Levy, M. J. Catal. 1989, 118, 10–21. (c) Chen, N. Y.; Degnan, T. F. Jr.; Smith, C. M. Molecular Transport and Reaction in Zeolites, Design and Application of Shape Selective Catalyst; Eds.; VCH Publishers: New York, 1994; pp 195–289. (d) Tsai, T.-C.; Liu, S.-B.; Wang, I. Appl. Catal. A 1999, 181, 355–398.
Barbosa, L. A. M. M.; Van Santen, R. A. J. Catal. 2000, 191, 200–217.
Frenkel, D. Proceeding of the Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry, Como 1995; Binder, K., Ciccotti, A., Eds.; Italian Physical Society:Bolognia, 1995; chapter 7. (b) Schuring, D.; Jansen, A. P. J.; Van Santen, R. A. J. Phys. Chem. B 2000, 104, 941–948. (c) Smit, B.; Siepmann, J. I. J. Phys. Chem. 1994, 98, 8442–8452. (d) Smit, B. Mol. Phys. 1995, 85, 153–172. (e) Smit, B.; Maesen, T. L. M. Nature 1995, 374, 42–44.
Schumacher, R. R.; Anderson, B. G.; Noordhoek, N. J.; De Gauw, F. J. M. M.; De Jong, A. M.; De Voigt, M. J. A.; Van Santen, R. A. Microporous Mesoporous Mater. 2000, 35–36, 315–326.
Jeanvoine, Y.; Ángyán, J. G.; Kresse, G.; Hafner, J. J. Phys. Chem. B 1998, 102, 7307–7310. (b) Sandré, E.; Pasturel, A. Mol. Simul. 1997, 20, 63–77.
Nicholas, J. B. Topics Catal. 1997, 4, 157–171. (b) Bernadi, F.; Robb, M. A. Ab Initio Methods in Quantum Chemistry — I; Lawley, K. P., Ed.; John Wiley & Sons Ltd., 1987; pp 155–248.
Yashonath, S.; Santikary, P. J. Phys. Chem. 1993, 97, 3849–3857. (b) Yashonath, S.; Santikary, P. Mol. Phys. 1993, 78, 1–6. (c) Yashonath, S.; Santikary, P. J. Chem. Phys. 1994, 100, 4013–4016.
Ugliengo, P.; Civalleri, B.; Zicovich-Wilson, C. M.; Dovesi, R. Chem. Phys. Lett. 2000, 318, 247–255.
Brandle, M.; Sauer, J.; Dovesi, R.; Harrison, N. M. J. Chem. Phys. 1998, 109, 10379–10389.
Lowenstein, W. Am. Mineral. 1942, 39, 92.
Barrer, R. M. Zeolite and Clay Minerals as Sorbents and Molecular Sieves; Ed.; Academic Press: London, New York, San Fransisco, 1978; pp 18–19.
Fricke, R.; Kosslick, H.; Lischke, G.; Richter, M. Chem. Rev. 2000, 100, 2303–2405.
De Man, A. J. M.; Van Santen, R. A. Zeolites 1992, 12, 269–279. (b) Lee, C.; Parrillo, D. J.; Gorte, R. J.; Farneth, W. E. J. Am. Chem. Soc. 1996, 118, 3262–3268.
Levien, L.; Previtt, C. T.; Weider, D. J. Am. Mineral. 1980, 65, 925. (b) De Man, A. J. M.; Van Beest, B. W. H.; Leslie, M.; Van Santen, R. A. J. Phys. Chem. 1990, 94, 2524–2564. (c) Schroder, K.-P.; Sauer, J. J. Phys. Chem. 1996, 100, 11043–11049.
Deka, R. C.; Vetrivel, R.; Miyamoto, A. Topics Catal. 1999, 9, 225–234.
Bezuz, A. A.; Kiselev, A. G.; Loptakin, A. A.; Quang Du, P. J. Chem. Soc., Faraday Trans. II 1978, 74, 367–379.
Bezuz, A. A.; Kocirik, M.; Kiselev, A. V.; Lopatkin, A. A.; Vasilyena, E. A. Zeolites 1986, 6, 101–106.
Coombs, D. S.; Alberti, A.; Armsbruster, T.; Artioli, G.; Colella, C.; Galli, E.; Grice, J. D.; Liebau, F.; Mandarino, J. A.; Minato, H.; Nickel, E. H.; Passaglia, E.; Peacor, D. R.; Quartieri, S.; Rinaldi, R.; Ross, M.; Sheppard, R. A.; Tillmanns, E.; Vezzalini, G. Am. Mineral. 1998, 83, 917–935.
Nicholas, J. B. Topics Catal. 1997, 4, 157–171. (b) Rigby, A. M.; Kramer, G. J.; Van Santen, R. A. J. Catal. 1997, 170, 1–10. (c) Van Santen, R. A. Catal. Today 1997, 38, 377–390.
Olah, G. A.; Donovan, D. J. J. Am. Chem. Soc. 1977, 99, 5026–5039. (b) Olah, G. A.; Prakash, G. K. S.; Sommer, J. Superacids; Eds.; Wiley Interscience: New York, 1985. (c) Olah, G. A.; Prakash, G. K. S.; Williams, R. E.; Field, L. D.; Wade, K. Hypercarbon Chemistry; Eds.; Wiley Interscience: New York, 1987.
Haw, J. F.; Richardson, B. R.; Oshiro, I. S.; Lazo, N. D.; Speed, J. A. J. Am. Chem. Soc. 1989, 111, 2052–2058. (b) Haw, J. F.; Nicholas, J. B.; Xu, T.; Beck, L. W.; Ferguson, D. B. Ace. Chem. Res. 1996, 29, 259–267. (c) Haw, J. F.; Xu, T.; Nicholas, J. B.; Goguen, P. W. Nature 1997, 389, 832–835.
Gorte, R. J. Catal. Lett. 1999, 62, 1–13.
Zygmunt, S. A.; Curtiss, L. A.; Zapol, P.; Iton, L. E. J. Phys. Chem. B 2000, 104, 1944–1949. (b) Sauer, J.; Sierka, M.; Haase, F. Transition State Modeling for Catalysis; Truhlar, D. G., Morokuma, K., Eds.; ACS Symp. Ser. No 721; American Chemical Society: Washington, 1999; pp 358–367.
Derouane, E. G.; He, H.; Hamid, S. B. D.-A.; Ivanova, I. I. Catal. Lett. 1999, 58, 1–18.
Kazansky, V. B.; Senchenya, I. N. J. Catal. 1989, 119, 108–120. (b) Sinclair, P. E.; De Vries, A.; Sherwood, P.; Callow, C. R. A.; Van Santen, R. A. J. Chem. Soc., Faraday Trans. 1998, 94, 3401–3408. (c) Rigby, A. M.; Frash, M. V. J. Mol. Catal. A 1997, 126, 61–72.
Hölderich, W. F.; Van Bekkum, H. Introduction to Zeolite Science and Practice; Van Bekkum, H., Flaningen, E. M., Jansen, J. C., Eds.; Elsevier: Amsterdam, 1991; pp 631–726, vol. 58. (b) Venuto, P. B. Microporous Mater. 1994, 2, 297–411.
Fernandez, L.; Marti, V.; Garcia, H. Phys. Chem. Chem. Phys. 1999, 1, 3689–3695. (b) Laszlo, P. J. Phys. Org. Chem. 1998, 11, 356–361.
Schleyer, P. v. R. Encyclopedia of Computational Chemistry; Ed.; John Wiley & Sons: New York, 1998.
Perdew, J. P. Density Functional Theory, a Bridge Between Chemistry and Physics; Geerlings, P., De Proft, F., Langenaeker, W., Eds.; VUB University Press: Brussels, 1999; pp 87–109.
Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175–180. (b) Sauer J.; Ugliengo, P.; Garrone, E.; Saunders, V. R. Chem. Rev. 1994, 94, 2095–2160. (c) Lein, M; Dobson, J.F.; Gross, E. K. U. J. Comp. Chem. 1999, 20, 12–22. (d) Pelmenschikov, A.; Leszczynski, J. J. Phys. Chem. B 1999, 103, 6886–6890.
Kramer, G. J.; De Man, A. J. M.; Van Santen, R. A. J. Am. Chem. Soc. 1991, 113, 6435–6441.
Sauer, J. Chem. Rev. 1989, 89, 199–255. (b) Gale, J. D. Topics Catal. 1996, 3, 169–194. (c) Frash, M. V.; Van Santen, R. A. Topics Catal. 1999, 9, 191–205.
Datka, J.; Broclawik, E.; Gil, B.; Sierka, M. J. Chem. Soc., Faraday Trans. 1996, 92, 4643–4646. (b) Ugliengo, P.; Ferrari, A. M.; Zecchina, A.; Garrone, E. J. Phys. Chem. 1996, 100, 3632–3645. (c) Frash, M. V.; Makarova, M. A.; Rigby, A. M. J. Phys. Chem. B 1997, 101, 2116–2119. (d) Zygmunt, S. A.; Curtiss, L. A.; Iton, L. E.; Erhardt, M. K. J. Phys. Chem. 1996, 100, 6663–6671.
Koller, H.; Overweg, A. R.; Van Santen, R. A.; De Haan, J. W. J. Phys. Chem. B 1997, 101, 1754–1761. (b) Koller, H.; Meijer, E. L.; Van Santen, R. A. Solid State Nuc. Magn. Res. 1997, 9, 165–175. (c) Koller, H.; Engelhardt, G.; Van Santen, R. A. Topics Catal. 1999, 9, 163–180. (d) Bull, L. M.; Bussemer, B.; Anupõld, T.; Reinhold, A.; Samoson, A.; Sauer, J.; Cheetham, A. K.; Dupree, R. J. Am. Chem. Soc. 2000, 122, 4948–4958.
Sauer, J.; Eichler, U.; Meier, U.; Schäfer, A.; Von Arnim, M.; Ahlrichs, R. Chem. Phys. Lett. 1999, 308, 147–154.
Sherwood, P.; De Vries, A. H.; Collins, S. J.; Greatbanks, S. P.; Burton, S. A.; Vincent, M. A.; Hillier, I. H. Faraday Discuss. 1997, 106, 79–92. (b) Sierka, M.; Sauer, J. Faraday Discuss. 1997, 106, 41–62.
Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Eds.; Oxford Science Publications: New York, 1987.
Ramachandran, S.; Lenz, T. G.; Skiff, W. M.; Pappé, A. K. J. Phys. Chem. 1996, 100, 5898–5907.
Kresse, G.; Furthmüller, J. Comput. Matter. Sci. 1996, 6, 15–50. (b) Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169–11186. (c) Civalleri, B.; Zicovich-Wilson, C. M.; Ugliengo, P.; Saunders, V. R.; Dovesi, R. Chem. Phys. Lett. 1998, 292, 394–402.
Vos, A. M.; Rozanska, X.; Schoonheydt, R. A.; Van Santen, R. A.; Hutschka, F.; Hafner, J. J. Am. Chem. Soc. 2001, 123, 2799–2809.
Makov, G.; Payne, M. C. Phys. Rev. B 1995, 51, 4014–4022.
Rozanska, X.; Van Santen, R. A.; Hutschka, F.; Hafner, J. to appear.
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, M. A.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C. Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q. Morokuma, K.; Malick, D. K.; Rabuck, D. K.; Raghavachari, K.; Foresman, J. B. Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A. Peng, C. Y.; Nanayakkara, A.; Gonzales, C.; Challacombe, M.; Gill, P. M. W. Johnson, B. G.; Chen, W.; Wong, M. W.; Andress, J. L.; Head-Gordon, M. Replogle, E. S.; Pople, J. A. Gaussian 98 (revision A.1) Gaussian, Inc.: Pittsburg PA, 1998.
Becke, A. D. Phys. Rev. A 1988, 38, 3098–3100. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785–789. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648–5652.
Zygmunt, S. A.; Mueller, R. M.; Curtiss, L. A.; Iton, L. E. J. Mol. Struct. 1998, 430, 9–16.
Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115–13126. (b) Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251–14269. (c) Kresse, G.; Hafner, J. J. Phys. Condens. Matter. 1994, 6, 8245–8257.
Demuth, T.; Hafner, J.; Benco, L.; Toulhoat, H. J. Phys. Chem. B 2000, 104, 4593–4607.
Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048–5079.
Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533–16539.
Mills, G.; Jónsson, H.; Schenter, G. K. Surf. Sci. 1995, 324, 305–337.
Rozanska, X.; Saintigny, X.; Van Santen, R. A.; Hutchska, F. to appear.
Kumar, R.; Ratnasamy, P. J. Catal. 1989, 116, 440–448. (b) Mirth, G.; Cejka, J.; Lercher, J. A. J. Catal. 1993, 139, 24–33. (c) Cortes, A.; Corma, A. J. Catal. 1978, 51, 338–344. (d) Young, L. B.; Butter, S. A.; Kaeding, W. W. J. Catal. 1982, 76, 418–432. (e) Beschmann, K.; Riekert, L. J. Catal. 1993, 141, 548–565. (f) Pérez-Pariente, J.; Sastre, E.; Fornés V.; Martens, J. A.; Jacobs, P. A.; Corma, A. Appl. Catal. 1991, 69, 125–137. (g) Morin, S.; Gnep, N. S.; Guisnet, M. J. Catal. 1996, 759, 296–304. (h) Guisnet, M.; Gnep, N. S.; Morin, S. Microporous Mesoporous Mater. 2000, 35–36, 47—59.
Paukshtis, E. A.; Malysheva, L. V.; Stepanov, V. G. React. Kinet. Catal. Lett. 1998, 65, 145–152.
Rozanska, X.; Van Santen, R. A.; Hutschka, F.; Hafner, J. Stud. Surf Sci. Catal. to appear.
Boronat, M.; Zicovich-Wilson, C. M.; Corma, A.; Viruela, P. Phys. Chem. Chem. Phys. 1999, 1, 537–543.
Corma, A.; Sastre, G.; Viruella, P. M. J. Mol. Catal. A 1995, 100, 75–85.
Klein, H.; Kirschhoch, C.; Fuess, H. J. Phys. Chem. 1994, 98, 12345–12360.
Haag, W. O. Zeolites and Related Materials, State of the Art 1994; Weitkamp, H. G., Karge, H., Pfeifer, H., Hölderich, W., Eds.; Elsevier Science: Amsterdam, 1994; pp 1375–1394.
Corma, A.; Llopis, F.; Viruela, P.; Zicovich-Wilson, C. J. Am. Chem. Soc. 1994, 116, 134–142.
Ivanova, I.I.; Corma, A. J. Phys. Chem. B 1997, 101, 547–551.
Blaszkowski, S. R.; Van Santen, R. A. Transition State Modeling for Catalysis; Truhlar, D. G., Morokuma, K., Eds.; ACS Symp. Ser. No. 721; American Chemical Society: Washington, DC, 1999; Chapter 24
Norman, G. H.; Shigemura, D. S.; Hopper, J. R. Ind. Eng. Chem., Prod. Res. Dev. 1976, 15, 41–45.
Rozanska, X.; Van Santen, R. A.; Hutschka, F.; Hafner, J. to appear.
Weber, T.; Prins, R.; Van Santen, R. A. Transition Metal Sulphides, Chemistry and Catalysis; Eds.; NATO ASI Series 3, 1998; Vol. 60.
Michaud, P.; Lemberton, J. L.; Pérot, G. Appl. Catal. A 1998, 169, 343–353.
Landau, M. V. Catal. Today 1997, 36, 393–429.
Rozanska, X.; Van Santen, R. A.; Hutschka, F. to appear.
Van Santen, R. A. J. Mol. Catal. A 1997, 115, 405–419.
Bates, S.; Van Santen, R. A. Adv. Catal. 1998, 42, 1–114.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2001 Kluwer Academic Publishers
About this chapter
Cite this chapter
Rozanska, X., van Santen, R.A., Hutschka, F. (2001). Theoretical Study of Reactions Catalyzed by Acidic Zeolite. In: Lipscomb, W.N., et al. Theoretical Aspects of Heterogeneous Catalysis. Progress in Theoretical Chemistry and Physics, vol 8. Springer, Dordrecht. https://doi.org/10.1007/0-306-47667-3_1
Download citation
DOI: https://doi.org/10.1007/0-306-47667-3_1
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-0127-7
Online ISBN: 978-0-306-47667-9
eBook Packages: Springer Book Archive