Computational and EXAFS study of the nature of the Ti(IV) active sites in mesoporous titanosilicate catalysts

Journal of Physical Chemistry B

Volumn 101, Issue 21, 1997, Pages 4232-4237

  Sinclair, Phillip E ^a   Sankar, Gopinathan ^a   Catlow, C Richard A ^a   Thomas, John Meurig ^a   Maschmeyer, Thomas ^a  

^a DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001441198     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9623960     Document Type: Article

References (61)

1. Notari, B. Adv. Catal 1996, 41, 253.
2. Taramasso, M.; Perego, G.; Notari, B. U.S. Patent 4410501, 1983.
3. Tuel Z. Zeolites 1995, 15, 236-242.
4. Serrano, D. P.; Li, H. X.; Davis, M. E. J. Chem. Soc., Chem. Commun. 1992, 745-747.
5. Reddy, K. M.; Kaliaguine, S.; Sayari, A.; Ramaswamy, A. V.; Reddy, V, S.; Bonneviot, L. Catal. Lett. 1993, 23, 175-187.
6. Cambior, M. A.; Corma, A.; Perez-Pariente, J. Zeolites 1993, 13, 82-87.
7. Ulagappan, N.; Krishnasamy, U. J. Chem. Soc., Chem. Commun. 1995, 373-374.
8. Tuel, A.; Ben-Taarit, Y. J. Chem. Soc., Chem. Commun. 1994, 1667-1668.
9. Thomas, J. M. Nature 1994, 368, 289.
10. Thomas, J. M.; Greaves, G. N. Science 1994, 265, 1675.
11. Thomas, J. M. Philos. Trans. R. Soc. London A 1990, 333, 173-207.
12. Reddy, J. S.; Kumar, R.; Ratnasamy, P. Appl Catal. 1990, 58, L1.
13. Thangaraj, A.; Kumar, R.; Mirajkar, S.; Ratnasamy, P. J. Catal. 1990, 130, 1.
14. Clerici, M. G.; Bellussi, G.; Romano, U. J. Catal. 1991, 129, 1.
15. Khouw, C. B.; Dartt, C. B.; Li, X.; Davis, M. E. Symposium on New Catalytic Chemistry Utilizing Molecular Sieves; 206th National Meeting of the American Chemical Society, Chicago, IL, 1993; American Chemical Society: Washington, DC, 1993.
16. Huybrechts, D. R. C.; Buskens, Ph. L.; Jacobs, P. A. Stud. Surf. Sci. Catal. 72, 21.
17. Clerici, M. G.; Bartolomeo, A.; Bellussi, G. Eur. Pat. Appl. 412596, 1991.
18. Sudhakar Reddy, J.; Sivasanker, S. Catal. Lett. 1991, 11, 241.
19. Sankar, G.; Rey, F.; Thomas, J. M.; Greaves, G. M.; Corma, A.; Dobson, B. R.; Dent, A. J. J. Chem. Soc., Chem. Commun. 1994, 2279.
20. Pei, S.; Zajac, G.; Kaduk, J.; Faber, J.; Boyanov, B.; Duck, D.; Fazzini, D.; Morrison, T.; Yang, D. Catal. Lett. 1993, 21, 333.
21. Trong On, D.; Bittar, A.; Sayari, A.; Kaliaguine, S.; Bonneviot, L. Catal. Lett. 1992, 16, 85.
22. Bordiga, S.; Coluccia, S.; Lamberti, C.; Marchese, L.; Zecchina, A.; Boscherini, F.; Buffa, F.; Genoni, F.; Leofanti, G.: Petrini, G.; Vlaic, G. J. Phys. Chem. 1994, 98, 4125-4132.
23. Lopez, A.; Tuilier, M.; Guth, J.; Delmotte, L.; Popa, J. J. Solid State Chem. 1993, 102, 480.
24. Behrens, P.; Felsche, J.; Vetter, S.; Schulz-Ekloff, G.; Jaeger, N.; Niemann, W. J. Chem. Soc., Chem. Commun. 1991, 678.
25. Trong On, D.; Bonneviot, L.; Bittar, A.; Sayari, A.; Kaliaguine, S. J. Mol. Catal. 1992, 74, 233.
26. Deo, G.; Turek, A.; Wachs, I.; Huybrechts, D.; Jacobs, P. Zeolites 1993. 13, 365.
27. Scarano, D.; Zecchina, A.; Bordiga, S.; Geobaldo, F.; Spoto, G.; Petrini, G.; Leofanti, G.; Padovan, M.; Tozzola, G. J. Chem. Soc., Faraday Trans. 1993, 89, 4123.
28. Darrt, C.; Khouw, C.; Li, H. X.; Davis, M. Microporous Mater. 1994, 2, 425.
29. Blasco, T.; Camblor, M.; Corma, A.; Perez-Pariente, J. J. Am. Chem. Soc. 1993, 115, 11806.
30. Geobaldo, F.; Bordiga, S.; Zecchina, A.; Giamello, E.; Leofanti, G.; Petrini, G. Catal. Lett. 1992, 16, 109.
31. Boccuti, M. R.; Rao, K. M.; Zeccina, A.; Leofanti, G.; Petrini, G. Structure and Reactivity of Surfaces; Morterra, C., et al., Eds.; Elsevier; Amsterdam, 1989; p 133.
32. de Man, A. J. M.; Sauer, J. J. Phys. Chem. 1996, 100, 5025-5034.
33. Jentys, A.; Catlow, C. Catal. Lett. 1993, 22, 251.
34. Tanev, P. T.; Chibwe, M.; Pinnavaia, T. J. Nature 1994, 368, 321-323.
35. Corma, A.; Navarro, M. T.; Perez-Pariente, J. J. Chem. Soc., Chem. Commun. 1994, 147-148.
36. Maschmeyer, T.; Rey, F.; Sankar, G.; Thomas, J. M. Nature 1995, 378, 159-162.
37. Zecchina, A.; Spoto, G.; Bordiga, S.; Geobaldo, F.; Leofanti, G.; Petrini, G.; Padovan, M.; Mantegazza, M.; Roffina, P. Proceedings of the 10th International Congress on Catalysis, Budapest, July 19-24, 1992; p 105.
38. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1991, 96, 1280.
39. DGauss 3.0, Cray Research Inc., 1995.
40. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
41. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
42. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Chem. 1980, 58, 1200.
43. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
44. The molecular graphics package InsightII, Molecular Simulations Inc., San Diego, CA, 1995.
45. Discover 3 and the ESFF Forcefield, Molecular Simulations Inc., San Diego, CA, 1995.
46. Bleiber, A.; Sauer, J. Chem. Phys. Lett. 1995, 238, 243-252.
47. Catlow, C. R. A.; George, A.; Freeman, C., in press.
48. Jorgensen, K. A. Chem. Rev. 1989, 89, 431.
49. Sheldon, R. A.; van Doorn, J. A. J. Catal. 1973, 31, 427-437.
50. Sheldon, R. A.; van Doom, J. A.; Schram, C. W. A.; de Jong, A. J. J. Catal. 1973, 31, 438-443.
51. Sheldon, R. A. J. Mol. Catal. 1980, 7, 107-126.
52. Markgraf, S. A.; Halliyal, A.; Bhalla, A. S.; Newnham, R. E.; Prewitt, C. T. Ferroelectrics 1985, 62, 17.
53. Roberts, M. A.; Sankar, G.; Thomas, J. M.; Jones, R. H.; Du, H.; Chen, J.; Pang, W.; Xu, R. Nature 1996, 381, 401.
54. Maschmeyer, T.; Masters, A. F.; Smith, A. K.; Joyner, R. J. Mol. Catal., in press.
55. Sankar, G.; Maschmeyer, T.; Oldroyd, R.; Troeger, L.; Thomas, J. M., in preparation.
56. Cambridge Structural Data Base, Daresbury, UK.
57. Sankar, G.; Bell, R. G.; Thomas, J. M.; Anderson, M. W.; Wright, P. A.; Rocha, J. J. Phys. Chem. 1996, 100. 449.
58. Lewis, D. W.; Catlow, C. R. A.; Sankar, G.; Carr, S. W. J. Phys. Chem. 1995, 99, 2377.
59. Millini, R.; Perego, G.; Seiti, K. Studies in Surface Science and Catalysis; Weitkamp, J., Karge, H., Pfeifer, H., Hölderich, W., Eds.; Eisevier: Amsterdam, 1994, Vol. 84, pp 2123-2129.
60. Neurock, M.; Manzer, L. E. J. Chem. Soc., Chem. Commun. 1996, 1133-1134.
61. Ellis, P. Y.; Freeman, H. C. J. Synchrotron Radiat. Res. 1995, 2 (Pt 4), 190.