Ti-chabazite as a model system of Ti(IV) in Ti-zeolites: A periodic approach

Journal of Chemical Physics

Volumn 118, Issue 22, 2003, Pages 10183-10194

  Damin, Alessandro ^a   Bordiga, Silvia ^a   Zecchina, Adriano ^a   Doll, Klaus ^b   Lamberti, Carlo ^a,c  

^a Dipartimento di Chimica IFM   (Italy)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^c UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; AMMONIA; BINDING ENERGY; CALCULATIONS; CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTALS; TITANIUM; WATER; ZEOLITES;

AB INITIO PERIODIC CALCULATIONS; HARTREE FOCK LEVEL; TITANIUM CHABAZITE; TITANOSILICATES;

TITANIUM COMPOUNDS;

EID: 0038608255     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1571516     Document Type: Article

References (73)

1. 4 tetrahedral (T = Si or Ti). TS-1 is the Ti-analogous of ZSM-5 aluminosilicate (zeolite), exhibiting the MFI structure (IUPAC nomenclature).
2. B. Notari, Adv. Catal. 41, 253 (1996), and references therein.
3. G. Bellussi, A. Carati, M. G. Clerici, G. Maddinelli, and R. Millini, J. Catal. 133, 220 (1992).
4. M. A. Camblor, A. Corma, and J. Perez-Pariente, Zeolites 13, 82 (1993).
5. R. Millini, E. Previdi Massara, G. Perego, and G. Bellussi, J. Catal. 137, 497 (1992).
6. C. Lamberti, S. Bordiga, A. Zecchina, A. Carati, A. N. Fitch, G. Artioli, G. Petrini, M. Salvalaggio, and G. L. Marra, J. Catal. 183, 222 (1999).
7. C. Lamberti, S. Bordiga, A. Zecchina, G. Artioli, G. L. Marra, and G. Spanò, J. Am. Chem. Soc. 121, 2204 (2001).
8. M. R. Boccuti, K. M. Rao, A. Zecchina, G. Leofanti, and G. Petrini, Stud. Surf. Sci. Catal. 48, 133 (1989).
9. (a) D. Scarano, A. Zecchina, S. Bordiga, F. Geobaldo, G. Spoto, G. Petrini, G. Leofanti, M. Padovan, and G. Tozzola, J. Chem. Soc., Faraday Trans. 89, 4123 (1993)
10. (b) G. Deo, A. M. Turek, I. E. Wachs, D. R. C. Huybrechts, and P. A. Jacobs, Zeolites 13, 365 (1993).
11. C. Li, G. Xiong, Q. Xin et al., Angew. Chem. Int. Ed. Engl. 38, 2220 (1999).
12. S. Pei, G. W. Zajac, J. A. Kaduk, J. Faber, B. I. Boyanov, D. Duck, D. Fazzini, T. I. Morrison, and D. S. Yang, Catal. Lett. 21, 333 (1993).
13. S. Bordiga, F. Boscherini, S. Coluccia, F. Genoni, C. Lamberti, G. Leofanti, L. Marchese, G. Petrini, G. Vlaic, and A. Zecchina, Catal. Lett. 26, 195 (1994).
14. S. Bordiga, S. Coluccia, C. Lamberti et al., J. Phys. Chem. 98, 4125 (1994).
15. D. Gleeson, G. Sankar, C. R. A. Catlow, J. M. Thomas, G. Spanò, S. Bordiga, A. Zecchina, and C. Lamberti, Phys. Chem. Chem. Phys. 2, 4812 (2000).
16. G. Ricchiardi, A. Damin, S. Bordiga, C. Lamberti, G. Spanò, F. Rivetti, and A. Zecchina, J. Am. Chem. Soc. 121, 11409 (2001).
17. S. Bordiga, A. Damin, F. Bonino, A. Zecchina, G. Spanò, F. Rivetti, V. Bolis, C. Prestipino, and C. Lamberti, J. Phys. Chem. B 106, 9892 (2002).
18. S. Bordiga, A. Damin, F. Bonino, G. Ricchiardi, C. Lamberti, and A. Zecchina, Chem. Int. Ed. Engl. 41, 4734 (2002).
19. G. Artioli, C. Lamberti, and G. L. Marra, Acta Crystallogr., Sect. B: Struct. Sci. 56, 2, (2000).
20. J. M. Thomas and G. Sankar, Acc. Chem. Res. 34, 571 (2001).
21. T. Blasco, M. Camblor, A. Corma, and J. Pérez-Parriente, J. Am. Chem. Soc. 115, 11806 (1993).
22. J. Rocha and M. W. Anderson, Eur. J. Inorg. Chem. 801, (2001).
23. A. J. M. de Man and J. Sauer, J. Phys. Chem. 100, 5025 (1996).
24. E. Karlsen and K. Schöffel, Catal. Today 32, 107 (1996).
25. M. Neurock and L. Manzer, J. Chem. Soc. Chem. Commun. 1133 (1996).
26. P. E. Sinclair, G. Sankar, C. R. A. Catlow, J. M. Thomas, and T. Maschmeyer, J. Phys. Chem. B 101, 4232 (1997).
27. P. E. Sinclair and C. R. A. Catlow, J. Chem. Soc. Chem. Commun. 1881 (1997).
28. G. N. Vayssilov and R. A. van Santen, J. Catal. 175, 170 (1998).
29. G. M. Zhidomirov, A. L. Yakovlev, M. A. Milov, N. A. Kachurovskaya, and I. V. Yudanov, Catal. Today 51, 397 (1999).
30. P. E. Sinclair and C. R. A. Catlow, J. Phys. Chem. B 103, 1084 (1999).
31. C. M. Zicovich-Wilson, and R. Dovesi, J. Phys. Chem. B 102, 1411 (1998).
32. C. M. Zicovich-Wilson, R. Dovesi, and A. Corma, J. Phys. Chem. B 103, 988 (1999).
33. G. Ricchiardi, A. J. M. de Man, and J. Sauer, Phys. Chem. Chem. Phys. 10, 2195 (2000)
34. G. Ricciardi (private communication).
35. A. Damin, S. Bordiga, A. Zecchina, and C. Lamberti, J. Chem. Phys. 117, 226 (2002).
36. A. Damin, F. Bonino, G. Ricciardi, S. Bordiga, A. Zecchina, and C. Lamberti, J. Phys. Chem. B 106, 7524 (2002).
37. (a) M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998
38. (b) M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh, PA, 1998.
39. (a) S. Dapprich, I. Komaromi, K. S. Byun, K. Morokuma, and M. J. Frisch, J. Mol. Struct.: THEOCHEM 1, 461 (1999)
40. (b) F. Maseras and K. Morokuma, J. Comput. Chem. 10, 1170 (1995)
41. S. Humbel, S. Sieber, and K. Morokuma, J. Chem. Phys. 105, 1959 (1996).
42. M. Calligaris, G. Nardin, L. Randaccio, and P. Comin Chiaramonti, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 38, 602 (1982).
43. R. Dovesi, V. R. Saunders, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, and E. Aprà, Crystal-95, User Documentation, Università di Torino, Torino, 1995.
44. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (University Press, New York, 1989).
45. C. M. Zicovich-Wilson and R. Dovesi, J. Mol. Catal. A: Chem. 119, 449 (1997).
46. d symmetry, see Sec. III C.
47. U. Eichler, C. M. Kölmer, and J. Sauer, J. Comput. Chem. 18, 463 (1997).
48. U. Eichler, M. Brändle, and J. Sauer, J. Phys. Chem. B 101, 10035 (1997).
49. (a) J. D. Gale, J. Chem. Soc., Faraday Trans. 93, 629 (1997)
50. Program Gulp (General Utility Lattice Program) (Royal Institution/Imperial College, London, 1992-1994).
51. 3 is twofold: Ammonia is a reactant in the ammoximation of cyclohexanone to give cyclohexanone ossime and it is a stronger base than water thus allowing a direct comparison between the effect induced by Lewis bases of increasing strength.
52. F. Bonino, A. Damin, S. Bordiga, C. Lamberti, and A. Zecchina, Langmuir 19, 2155 (2003).
53. (a) K. Doll, Comput. Phys. Commun. 137, 74 (2001)
54. (b) B. Civalleri, Ph. D'Arco, R. Orlando, V. R. Saunders, and R. Dovesi, Chem. Phys. Lett. 348, 131 (2001)
55. (c) K. Doll, V. R. Saunders, and N. M. Harrison, Int. J. Quantum Chem. 82, 1 (2001).
56. V. R. Saunders, R. Dovesi, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, and C. M. Zicovich-Wilson, Crystal 98, User's Manual (Università di Torino, Torino, 1999).
57. G. Lendvay and I. Mayer, Chem. Phys. Lett. 297, 365 (1998).
58. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
59. a
60. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
61. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
62. T. Blasco, M. A. Camblor, A. Corma, P. Esteve, J. M. Guil, A. Martinez, J. A. Perdigon-Melon, and S. J. Valencia, J. Phys. Chem. B 102, 75 (1998).
63. A. Zecchina, S. Bordiga, G. Spoto, A. Damin, G. Berlier, F. Bonino, C. Prestipino, and C. Lamberti, Top. Catal. 21, 67 (2002).
64. (a) V. Bolis, S. Bordiga, C. Lamberti, A. Zecchina, F. Rivetti, G. Spanò, and G. Petrini, Langmuir 15, 5753 (1999)
65. (b) V. Bolis, S. Bordiga, C. Lamberti, A. Zecchina, A. Carati, G. Petrini, F. Rivetti, and G. Spanò, Microporous Mater. 30, 67 (1999).
66. (a) S. Bordiga, I. Roggero, P. Ugliengo, A. Zecchina, V. Bolis, G. Artioli, R. Buzzoni, G. L. Marra, F. Rivetti, G. Spanò, and C. Lamberti, J. Chem. Soc. Dalton Trans. 3921, 2000
67. (b) S. Bordiga, P. Ugliengo, A. Damin, C. Lamberti, G. Spoto, A. Zecchina, G. Spanò, R. Buzzoni, L. Dalloro, and F. Rivetti, Top. Catal. 15, 43 (2001)
68. (c) V. Bolis, C. Busco, S. Bordiga, P. Uglienco, C. Lamberti, and A. Zecchina, Appl. Surf. Sci. 196, 56 (2002).
69. (a) T. Armaroli, F. Milella, B. Notari, R. J. Willey, and G. Busca, Top. Catal. 15, 63 (2001)
70. (b) T. Armaroli, M. Bevilacqua, M. Trombetta, F. Milella, A. Gutiérrez Alejandre, J. Ramírez, B. Notari, R. J. Willey, and G. Busca, Appl. Catal., A 216, 59 (2001).
71. (a) P. Venkateswarlu, J. Chem. Phys. 19, 293 (1951)
72. (b) C. L. Angell and M. V. Howell, ibid. 73, 2551 (1969).
73. 3CN molecules and not to molecules optimized with a cluster approach.