Ti atom in MFI zeolite framework: A large cluster model study by ONIOM method

Journal of Molecular Catalysis A: Chemical

Volumn 191, Issue 2, 2003, Pages 281-288

  Atoguchi, Takashi ^a   Yao, Shigeru ^a  

^a UBE INDUSTRIES LTD   (Japan)

Author keywords

Cluster model; MFI zeolite framework; ONIOM

Indexed keywords

CRYSTALLOGRAPHY; CRYSTALS; QUANTUM THEORY;

CLUSTER MODELS;

ZEOLITES;

TITANIUM; ZEOLITE;

ANALYTIC METHOD; ARTICLE; ATOM; CALCULATION; CRYSTAL; CRYSTAL STRUCTURE; ENERGY TRANSFER; MOLECULAR MECHANICS; MOLECULAR MODEL; MOLECULAR STABILITY; QUANTUM MECHANICS;

EID: 0037448334     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1381-1169(02)00206-6     Document Type: Article

References (17)

1. R.A. Sheldon, M. Wallau, I.W.C.E. Arends, U. Schuchardt, Acc. Chem. Res. 31 (1998) 485.
2. M. Taramasso, G. Perego, B. Notari, US Patent 4,410,501 (1983).
3. B. Notari, Adv. Catal. 41 (1996) 253.
4. C.A. Hijar, R.M. Jacubinas, J. Eckert, N.J. Henson, P.J. Hay, K.C. Ott, J. Phys. Chem. B 104 (2000) 12157.
5. P.F. Henry, M.T. Weller, C.C. Wilson, J. Phys. Chem. B 105 (2001) 7452.
6. G.N. Vayssilov, Catal. Rev. Sci. Eng. 39 (1997) 209.
7. T. Atoguchi, S. Yao, J. Mol. Catal. A 176 (2001) 173.
8. A. Jentys, R.A. Catlow, Catal. Lett. 22 (1993) 251.
9. C.M. Zicovich-Wilson, R. Dovesi, J. Phys. Chem. B 102 (1998) 1411.
10. F. Maseras, Chem. Commun., 2000, 1821, and references cited therein.
11. M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem. 100 (1996) 19357.
12. Gaussian 98 rev. A9, Gaussian Inc.
13. Cerius2_4.2MS, MSI - Accelrys.
14. C. Lamberti, S. Bordiga, A. Zecchina, G. Artioli, G. Marra, G. Spano, J. Am. Chem. Soc. 123 (2001) 2204.
15. T. Atoguchi, S. Yao, JCPE J. 12 (2000) 145.
16. T. Atoguchi, S. Yao, JCPE J. 12 (2000) 217.
17. G. Ricchiard, A. de Man, J. Sauer, Phys. Chem. Chem. Phys. 2 (2000) 2195.