Adsorption of aromatic hydrocarbon onto H-ZSM-5 zeolite investigated by ONIOM study

Journal of Molecular Structure: THEOCHEM

Volumn 631, Issue 1-3, 2003, Pages 147-156

  Raksakoon, Chadchalerm ^a   Limtrakul, Jumras ^a  

^a KASETSART UNIVERSITY   (Thailand)

Author keywords

H ZSM 5 zeolite; Our own N layer Integrated molecular Orbital; Synchrotron X ray diffraction

Indexed keywords

AROMATIC HYDROCARBON; BENZENE; H ZSM 5 ZEOLITE; UNCLASSIFIED DRUG; ZEOLITE;

ADSORPTION; ARTICLE; MOLECULAR MECHANICS; MOLECULAR MODEL; NEUTRON RADIATION; POWER NEUTRON DIFFRACTION; SYNCHROTRON; X RAY DIFFRACTION;

EID: 0042266720     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00240-9     Document Type: Article

References (57)

1. C.R.A. Catlow (Eds.), Modeling of Structure and Reactivity in Zeolites, Academic Press, San Diego, 1992.
2. C. Pereira, G.T. Kokotailo, R.J. Gorte, J. Phys. Chem. 95 (1991) 705.
3. S. Bordiga, G. Ricchiardi, G. Spoto, D. Scarano, L. Carnelli, A. Zecchina, C.O. Arean, J. Chem. Soc., Faraday Trans. 89 (1993) 1843.
4. B.V. Liengme, W.K. Hall, Trans. Faraday Soc. 62 (1966) 3229.
5. N.W. Cant, W.K. Hall, J. Catal. 25 (1972) 161.
6. L. Song, Z.L. Sun, L.C. Rees, Micropor. Mesopor. Mat. 55 (2002) 31.
7. Y. Huang, E.A. Havenga, J. Phys. Chem. B 104 (2000) 5084.
8. G.W. West, Aust. J. Chem. 37 (1984) 457.
9. I. Kustanovich, H.M. Vieth, Z. Luz, S. Vega, J. Phys. Chem. 93 (1989) 7427.
10. R.L. Portmouth, M.J. Duer, L.F. Gardden, J. Chem. Soc., Faraday Trans. 91 (1995) 559.
11. B. Zibrowius, J. Caro, J. Chem. Soc., Faraday Trans. 84 (1988) 2357.
12. R. Goyal, A.N. Fitch, H. Jobic, J. Phys. Chem. B 104 (2000) 2878.
13. H. Thamm, J. Phys. Chem. 91 (1987) 8.
14. P.J. O'Malley, K.J. Franworth, J. Phys. Chem. B 102 (1998) 4507.
15. L.W. Bech, T. Xu, J.B. Nicholas, J.F. Haw, J. Am. Chem. Soc. 117 (1995) 11594.
16. I.P. Zaragoza, J.M. Martinez-Magadan, R. Santamaria, D. Dixon, M. Castro, Int. J. Quant. Chem. 80 (2000) 125.
17. J.A. Ryder, A.K. Chakraborty, A.T. Bell, J. Phys. Chem. B 104 (2000) 6998.
18. E. Klemm, J. Wang, G. Emig, Micropor. Mesopor. Mater. 26 (1998) 11.
19. R.Q. Snurr, A.T. Bell, D.N. Theodorou, J. Phys. Chem. 97 (1993) 13742.
20. F. Vigne-Maeder, H. Jobic, Chem. Phys. Lett. 169 (1990) 31.
21. D.B. Shah, C.-J. Guo, D.T. Hayhurst, J. Chem. Soc., Faraday Trans. 91 (1995) 1143.
22. E.N. Coker, C. Jia, H.G. Karge, Langmuir 16 (2000) 1205.
23. J. Gao, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1995, p. 119.
24. M.J. Field, P.A. Bash, M. Karplus, J. Comput. Chem. 11 (1990) 700.
25. U.C. Sighn, P.A. Kollman, J. Comput. Chem. 7 (1996) 718.
26. E.V. Stefanovich, T.N. Truong, J. Phys. Chem. B 102 (1998) 3018.
27. S.P. Greatbanks, I.H. Hillier, N.A. Burton, P. Sherwood, J. Chem. Phys. 105 (1996) 3770.
28. R.Z. Khaliullin, A.T. Bell, V.B. Kazansky, J. Phys. Chem. A 105 (2001) 10454.
29. J. Limtrakul, T. Nanok, P. Khongpracha, S. Jungsuttiwong, T.N. Truong, Chem. Phys. Lett. 349 (2001) 161.
30. P. Treesukol, J. Limtrakul, T.N. Truong, J. Phys. Chem. B 105 (2001) 2421.
31. J. Limtrakul, P. Khongpracha, S. Jungsuttiwong, T.N. Truong, J. Mol. Cat. A 153 (2000) 2469.
32. S. Jungsuttiwong, S. Nokbin, P. Chuichay, P. Khongpracha, T.N. Truong, J. Limtrakul, Stud. Surf. Sci. Catal. 135 (2001) 2518.
33. J. Limtrakul, P. Khongpracha, S. Jungsuttiwong, J. Mol. Struct. 525 (2000) 153.
34. J. Limtrakul, S. Nokbin, P. Chuichay, J. Mol. Struct. 560 (2001) 169.
35. J. Limtrakul, S. Nokbin, S. Jungsuttiwong, P. Khongpracha, T.N. Truong, Stud. Surf. Sci. Catal. 135 (2001) 2469.
36. (a) R. Vetrivel, C.R.A. Catlow, E.A. Colbourn, Proc. R. Soc. Lond. A 417 (1998) 81.
37. (b) M. Allavena, K. Seiti, E. Kassab, G. Ferency, J.G. Angyan, Chem. Phys. Lett. 168 (1990) 461.
38. (c) G. Aloisi, P. Barnes, C.R.A. Catlow, R.A. Jackson, A.J. Richard, J. Phys. Chem. 93 (1990) 3573.
39. (d) J.C. White, A.C. Hess, J. Phys. Chem. 97 (1993) 8730.
40. (e) E. Teunisson, A.P.J. Jansen, R.A. van Santen, R. Orlando, R. Dovesi, J. Phys. Chem. 101 (1994) 5865.
41. (f) A. Kyrlidis, S.J. Cook, A.K. Chakraborty, A.T. Bell, D.N. Theodorou, J. Phys. Chem. 99 (1995) 1505.
42. (g) E.H. Teunissen, A.P.J. Jansen, R.A. van Santen, J. Phys. Chem. 99 (1995) 1873.
43. (h) U. Eichler, M. Brandle, J. Sauer, J. Phys. Chem. B 99 (1997) 1873.
44. (i) M. Brandle, J. Sauer, J. Am. Chem. Soc. 120 (1998) 1556.
45. F. Maseras, K. Morokuma, J. Comput. Chem. 16 (1995) 1170.
46. T. Matsubara, S. Sieber, K. Morokuma, Int. J. Quant. Chem. 60 (1996) 1101.
47. S. Humbel, S. Sieber, K. Morokuma, J. Chem. Phys. 105 (1996) 1959.
48. M. Svensson, S. Humbel, K. Morokuma, J. Chem. Phys. 105 (1996) 3654.
49. M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, K. Morokuma, J. Phys. Chem. 100 (1996) 19357.
50. S. Dapprich, I. Komaromi, K.S. Byun, K. Morokuma, M.J. Frisch, J. Mol. Struct. (Theochem) 461 (1999) 1.
51. T. Vreven, K. Morokuma, J. Comput. Chem. 21 (2000) 1419.
52. H. van Koningveld, H. van Bekkum, J.C. Jansen, Acta Crystallogr. B 43 (1987) 127.
53. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2001.
54. R.L. Stevenson, J. Catal. 21 (1971) 113.
55. D. Frende, J. Klinowski, H. Hamdan, Chem. Phys. Lett. 149 (1988) 355.
56. J. Klinowski, Chem. Rev. 91 (1991) 1459.
57. V. Gutmann, The Donor-Acceptor Approach to Molecular Interaction, Plenum Press, New York, 1978.