Bulletin of the Korean Chemical Society

  • 제20권4호
  • /
  • Pages.445-450
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  • 1999
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Preliminary Molecular Dymanics Simulation Studies of H-Y Zeolite in a Non-Rigid Zeolite Framework

  • 발행 : 1999.04.20
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초록

Molecular dynamics (MD) simulation of non-rigid H-Y zeolite framework are performed at 298.15 and 5.0 K. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. Calculated atomic parameters are in good agreement with the experiment, which indicates the successful reproduction of the framework structure and its motion. Both calculated bond lengths and bond angles are also in good agreement with the experiment except generally for a little longer bond lengths and a little smaller T-O-H bond angles. The calculated overall site occupation of HI keeps the order O(2) > O(3) > O(4) > O(t) at 298.15 K, which is very different from the experimental prediction, O(l) > O(3) > O(2) at 5 K. Calculated IR spectra of the H-Y zeolite framework show that most of the main peaks of the O-H bonds are in the broad region 3700-5000 cm-1 and that the O-T stretching bands appeared in 0-2000 cm-1 and at 2700 cm-1

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참고문헌

  1. Compilation of Extra-Framework Sites in Zeolites Mortier, W.J.
  2. J. Catal. v.13 Olson, D.H.;Dempsey, E.
  3. J. Catal. v.45 Mortier, W.J.;Pluth, J.J.;Smith, J.V.
  4. J. Phys. Chem. Solids v.41 Jirak, Z.;Vratislav, S.;Bosacek, V.
  5. J. Chem. Soc., Chem. Commun. Cheetham, A.K.;Eddy, M.M.;Thomas, J.M.
  6. J. Phys. Chem. v.96 Czjzek, M.;Jobic, H.;Fitch, A.N.;Vogt, T.
  7. J. Catal. v.138 Sun, T.;Seff, K.
  8. J. Phys. Chem. v.97 Sun, T.;Seff, K.
  9. Chem. Phys. Lett. v.153 Yashonath, S.;Demontis, P.;Klein, M.L.
  10. J. Phys. Chem. v.93 Demontis, P.;Yashonath, S.;Klein, M.L.
  11. J. Phys. Chem. v.95 Yashonath, S.;Demontis, P.;Klein, M.L.
  12. Chem. Phys. Lett. v.177 Yashonath, S.
  13. J. Phys. Chem. v.96 Schrimpf, G.;Schlenkrich, M.;Brickmann, J.;Bopp, P.
  14. J. Phys,. Chem. v.100 Klein, H.;Fuess, H.;Schrimpf, G.
  15. J. Phys. Chem. B. v.101 Mosell, T.;Schrimpf, G.;Brickmann, J.
  16. J. Phys. Chem. B. v.101 Mosell, T.;Schrimpf, G.;Brickmann, J.
  17. Chem. Phys. Lett. v.188 Schroder, K.P.;Sauer, J.;Leslie, M.;Catlow, C.R.A.;Thomas, J.M.
  18. Bull. Korean Chem. Soc. v.13 Moon, G.K.;Choi, S.G.;Kim, H.S.;Lee, S.H.
  19. Bull. Korean Chem. Soc. v.14 Moon, G.K.;Choi, S.G.;Kim, H.S.;Lee, S.H.
  20. J. Phys. Chem. v.98 Lee, S.H.;Moon, G.K.;Choi, S.G.;Kim, H.S.
  21. Mol. Sim. v.17 Choi, S.G.;Lee, S.H.
  22. J. Phys. Chem. B. v.101 Lee, S.H.;Choi, S.G.
  23. Bull. Korean Chem. Soc. v.19 Lee, S.H.;Choi, S.G.
  24. Bull. Korean Chem. Soc. in press Lee, S.H.;Choi, S.G.
  25. submitted in Bull. Korean Chem. Soc. Lee, S.H.;Choi, S.G.
  26. J. Am. Chem. Soc. v.102 Pluth, J.J.;Smith, J.V.
  27. J. Am. Chem. Soc. v.105 Pluth, J.J.;Smith, J.V.
  28. Kor. J. Crystal v.1 Jang, S.B.;Han, Y.W.;Kim, D.S.;Kim, Y.
  29. Acta Crystallogr v.22 Seff, K.;Shoemaker, D.P.
  30. Z. Krstallogr v.133 Gramlich, V.;Meier, W.M.
  31. J. Am. Chem. Soc. v.103 McCusker, L.B.;Seff, K.
  32. Zeolites v.17 Meier, W.M.;Olson, D.H.;Baerlocher, Ch.
  33. J. Phys. Chem. v.69 Huheey, E.
  34. Chemical Periodicity Sanderson, R.T.
  35. Proc. R. Soc. London v.A373 Leeuw, S.W.;Perram, J.W.;Smith, E.R.
  36. Comput. Phys. Commun. v.25 Anastasiou, N.;Fincham, D.
  37. J. Am. Chem. Soc. v.113 Nicholas, J.B.;Hopfinger, A.J.;Trouw, F.R.;Iton. L.X.
  38. Zeolites v.8 Genechten, K.A.V.;Mortier, W.J.
  39. Reine. Angew. Math. v.Ⅳ Gauss, K.F.
  40. Numerical initial value problems in ordinary differential equation Gear, C.W.
  41. Thermal Bibrations in Crystallography Willis, B.T.M.;Pryor, A.W.
  42. Surf. Sci. v.182 Black, J.E.;Bopp. P.
  43. J. Phys. Chem. v.92 Demontis, P.;Suffritti, G.B.;Quartieri, S.;Fois, E.S.;Gamba, A.
  44. J. Chem. Phys. v.74 Behrens, P.H.;Wilson, K.R.
  45. J. Catal v.9 Ward, J.W.
  46. J. Catal v.10 Ward, J.W.
  47. J. Phys. Chem. v.72 Uytterhoeven, J.B.;Jacobs, P.;Makay, K.;Schoonheydt, R.
  48. J. Catal v.13 Ward, J.W.;Hansford, R.C.
  49. ACS Symposium Series v.171 In Zeolite Chemistry and Catalysis Ward, J.W.;Rabo, J.A.(ed.)