Acidity differences between inorganic solids induced by their framework structure. A combined quantum mechanics/molecular mechanics ab initio study on zeolites

Journal of the American Chemical Society

Volumn 120, Issue 7, 1998, Pages 1556-1570

  Brändle, Martin ^a,b   Sauer, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

^b LABORATORY OF INORGANIC CHEMISTRY   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CRYSTALLOGRAPHY; MOLECULAR INTERACTION; PH; PROTON TRANSPORT; QUANTUM MECHANICS; STRUCTURE ANALYSIS;

EID: 0032564856     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9729037     Document Type: Article

References (80)

1. Bartmess, J. E.; McIver, R. T., Jr. In Gas Phase Ion Chemistry; Bowers, M. T., Ed.; Academic Press: New York, 1979; p 87, Vol. 2.
2. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
3. Sauer, J.; Ahlrichs, R. J. Chem. Phys. 1990, 93, 2575.
4. Sie, S. T. In Advanced Zeolite Science and Applications; Jansen, J. C., Stöcker, M., Karge, H. G., Weitkamp, J., Eds. Stud. Surf. Sci. Catal. 1994, 85, 587.
5. (a) Meisel, S. L.; McCullough, J. P.; Lechthaler, C. H.; Weisz, P. B. CHEMTECH 1976, 6, 86.
6. (b) Gabelica, Z. In Zeolites: Science and Technology, NATO ASI Series E, No. 80; Ribeiro, F. R., Rodrigues, A. E., Rollmann, L. D., Naccache, C., Eds.; Martinus Nijhoff Publishers: The Hague, 1984; p 529.
7. Haag, W. O.; Lago, R. M.; Weisz, P. B. Nature (London) 1984, 309, 589.
8. Bellamy, L. J.; Hallam, H. E.; Williams, R. E. Trans. Faraday Soc. 1958, 54, 1120.
9. Eichler, U.; Brändle, M.; Sauer, J. J. Phys. Chem. B 1997, 101, 10035.
10. Farneth, W. E.; Gorte, R. J. Chem. Rev. 1995, 95, 615.
11. Blumenfeld, A. L.; Coster, D.; Fripiat, J. J. J. Phys. Chem. 1995, 99, 15181.
12. Jacobs, W. P. J. H.; de Haan, J. L.; van den Yen, L. J. M.; van Santen, R. A. J. Phys. Chem. 1993, 97, 10394.
13. Jacobs, W. P. J. H.; van Wolput, J. H. M. C.; van Santen, R. A. Zeolites 1993, 13, 170.
14. Uytterhoeven, J. B.; Christner, L. G.; Hall, W. K. J. Phys. Chem. 1965, 69, 2117.
15. Sauer, J. J. Mol. Catal., 1989, 54, 312.
16. Sauer, J. Chem. Rev. 1989, 89, 199.
17. Sauer, J.; Ugliengo, P.; Garrone, E.; Saunders, V. R. Chem. Rev. 1994, 94, 2095.
18. Gale, J. D. Top. Catal. 1996, 3, 169.
19. Krossner, M.; Sauer, J. J. Phys. Chem. 1996, 100, 6199.
20. Haase, F.; Sauer, J. J. Am. Chem. Soc. 1995, 117, 3780.
21. Van Santen, R. A.; Kramer, G. J. Chem. Rev. 1995, 95, 637.
22. Haase, F.; Sauer, J. J. Phys. Chem. 1994, 98, 3083.
23. Sauer, J. In Zeolites and Related Microporous Materials: State of the Art 1994; Weitkamp, J., Karge, H. G., Pfeifer, H., Hölderich, W., Eds. Stud. Surf. Sci. Catal. 1994, 84, 2039.
24. Teunissen, E. H.; van Santen, R. A.; Jansen, A. P. J.; van Duijneveldt, F. B. J. Phys. Chem. 1993, 97, 203.
25. Kassab, E.; Fouquet, J.; Allavena, M.; Evleth, E. M. J. Phys. Chem. 1993, 97, 9034.
26. Sauer, J.; Kölmel, C.; Haase, F.; Ahlrichs, R. In Proceedings of the 9th International Zeolite Conference, Montreal 1992; v. Ballmoos, R., Higgins, J. B., Treacy, M. M. J., Eds.; Butterworth-Heinemann: Boston, 1993; p 679.
27. Brand, H. V.; Curtiss, L. A.; Iton, L. E. J. Phys. Chem. 1993, 97, 12773.
28. Brand, H. V.; Curtiss, L. A.; Iton, L. E. J. Phys. Chem. 1992, 96, 7725.
29. Sauer, J. In Molecular Modelling of Structure and Reactivity in Zeolites; Callow, C. R. A., Ed.; Academic Press: London, 1992; p 183.
30. (a) Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48; Springer-Verlag: Berlin, 1988.
31. (b) Roetti, C. In Quantum-Mechanical Abinitio Calculations of the Properties of Crystalline Materials; Lecture Notes in Chemistry, Vol. 67; Pisani, C., Ed.; Springer-Verlag: Berlin, 1996; p 125.
32. Teunissen, E. H.; Roetti, C.; Pisani, C.; de Man, A. J. M.; Jansen, A. P. J.; Orlando, R.; van Santen, R. A.; Dovesi, R. Mod. Simul. Mater. Sci. Eng. 1994, 2, 921.
33. Nicholas, J. B.; Hess, A. C. J. Am. Chem. Soc. 1994, 116, 5428.
34. Nusterer, E.; Blöchl, P. E.; Schwarz, K. Angew. Chem. 1996, 108, 187.
35. Shah, R.; Gale, J. D.; Payne, M. C. J. Phys. Chem. 1996, 100, 11688.
36. Haase, F.; Sauer, J.; Hutter, J. Chem. Phys. Lett. 1997, 266, 397.
37. Eichler, U.; Kölmel, C. M.; Sauer, J. J. Comput. Chem. 1997, 18, 463.
38. Schröder, K.-P.; Sauer, J. J. Phys. Chem. 1996, 100, 11043.
39. Brändle, M.; Sauer, J. J. Mol. Catal. A: Chemical 1997, 119, 19.
40. Brändle, M.; Sauer, J.; Dovesi, R.; Harrison, N. In preparation.
41. Sierka, M.; Datka, J.; Sauer, J. In preparation.
42. Liepold, A.; Roos, K.; Reschetilowski, W.; Schmidt, R.; Stöcker, M.; Philippou, A.; Anderson, M. W.; Esculcas, A. P.; Rocha, J. In Progress in Zeolite and Microporous Materials; Chon, H., Ihm, S.-K., Uh, Y. S., Eds. Stud. Surf. Sci. Catal. 1997, 105, 423.
43. Greatbanks, S. P.; Sherwood, P.; Hillier, I. H. J Phys. Chem. 1994, 98, 8134.
44. Greatbanks, S. P.; Sherwood, P.; Hillier, I. H.; Hall, R. J.; Burton, N. A.; Gould, I. R. Chem. Phys. Lett. 1995, 234, 367.
45. Dick, Jr., B. G.; Overhauser, A. W. Phys. Rev. 1958, 112, 90.
46. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Program TURBOMOLE. Chem. Phys. Lett. 1989, 762, 165. TURBOMOLE is commercially available from Molecular Simulations Inc., San Diego, CA.
47. Gale, J. D. J. Chem. Soc., Faraday Trans., 1997, 93, 629.
48. Huzinaga, S. Approximate Atomic Wavefunctions I, II; University of Alberta: Edmonton, 1971.
49. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
50. Leslie, M.; Gillan, M. J. J. Phys. C.: Solid State Phys. 1985, 18, 973.
51. Meier, W. M.; Olson, D. H. Atlas of Zeolite Structure Types, 2nd rev. ed.; Butterworths: London, 1987.
52. Van Koningsveld, H.; Jansen, J. C.; van Bekkum, H. Zeolites 1990, 10, 235.
53. Schröder, K.-P.; Sauer, J.; Leslie, M.; Catlow, C. R. A. Zeolites 1992, 12, 20.
54. Van Koningsveld, H. Acta Crystallogr. B 1990, 46, 731.
55. Alberti, A.; Davoli, P.; Vezzalini, G. Z. Kristallogr. 1986, 175, 249.
56. The detailed lattice constants of the MFI and MOR frameworks obtained by lattice energy minimizations can be accessed as Supporting Information in the electronic supporting information of this journal.
57. McCusker, L. B. Zeolites 1984, 4, 51.
58. Bieniok, A.; Bürgi, H.-B. In Zeolites and Related Microporous Materials: State of the Art 1994; Weitkamp, J., Karge, H. G., Pfeifer, H., Hölderich, W., Eds. Stud. Surf. Sci. Catal. 1994, 84, 567.
59. Pisani, C.; Birkenheuer, U. Int. J. Quant. Chem.: Quant. Chem. Symp. 1995, 29, 221.
60. Redondo, A.; Hay, P. J. J. Phys. Chem. 1993, 97, 11754.
61. 4-faujasite structure obtained with an embedded tri-tetrahedra model revealed that the structure found was lying on a saddle-point of the PES. The QM-Pot energy of the converged structure is by 3 kJ/mol lower. We report here the corresponding correct results.
62. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
63. Derouane, E. G.; André, J.-M.; Lucas, A. A. J. Catal. 1988, 110, 58.
64. Soltanov, R. I. Kinet. Katal. 1990, 31, 438.
65. Karge, H. G. In Catalysis and Adsorption by Zeolites; Öhlmann, G., Pfeifer, H., Fricke, R., Eds.; Elsevier: Amsterdam, 1991; p 133.
66. Niwa, M.; Katada, N.; Sawa, M.; Murakami, Y. In Zeolite Science 1994: Recent Progress and Discussions; Karge, H. G., Weitkamp, J., Eds. Stud. Surf. Sci. Catal. 1995, 98, 101.
67. Parrillo, D. J.; Gorte, R. J.; Farneth, W. E. J. Am. Chem. Soc. 1993, 115, 12441.
68. Parrillo, D. J.; Gorte, R. J. J. Phys. Chem. 1993, 97, 8786.
69. Chen, D. T.; Zhang, L.; Yi, C.; Dumesic, J. A. J. Catal. 1994, 146, 257.
70. Karge, H. G.; Dondur, V. J. Phys. Chem. 1990, 94, 765.
71. Zholobenko, V. L.; Makarova, M. A.; Dwyer, J. J. Phys. Chem. 1993, 97, 5962.
72. Stach, H.; Jänchen, J.; Jerschkewitz, H.-G.; Lohse, U.; Parlitz, B.; Hunger, M. J. Phys. Chem. 1992, 96, 8480.
73. Stach, H.; Jänchen, J.; Jerschkewitz, H.-G.; Lohse, U.; Parlitz, B.; Zibrowius, B.; Hunger, M. J. Phys. Chem. 1992, 96, 8473.
74. Karge, H. G.; Dondur, V.; Weitkamp, J. J. Phys. Chem. 1991, 95, 283.
75. Hunger, B.; v Szombathely, M. Z. Phys. Chem. 1995, 190, 19.
76. Lohse, U.; Parlitz, B.; Patzelová, V. J. Phys. Chem. 1989, 93, 3677.
77. Zones, S. I.; Harris, T. V.; Auroux, A., Unpublished results.
78. Haag, W. O. Private communication.
79. Lee, C.; Parrillo, D. J.; Gorte, R. J.; Farneth, W. E. J. Am. Chem. Soc. 1996, 118, 3262.
80. Calligaris, M.; Nardin, G.; Randaccio, L.; Comin-Chiaramonti, P. Acta Crystallogr., Sect. B 1982, 38, 602.