Citation: GUO Yu-Hua, PU Min, CHEN Biao-Hua. Adsorption of Linear C₂-C₅ Olefins on HYand H-ZSM-5 Zeolites[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2503-2509. doi: 10.3866/PKU.WHXB20100839 shu

Adsorption of Linear C₂-C₅ Olefins on HYand H-ZSM-5 Zeolites

1.
1. Huzhou Teachers College, Huzhou 313000, Zhejiang Province, P. R. China;
2. State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China

Received Date: 2 February 2010
Available Online: 2 July 2010
Fund Project: 国家重点基础研究发展规划项目(973) (2004CB217804)资助 (973) (2004CB217804)

The adsorption properties of linear C₂-C₅ olefins on HY and H-ZSM-5 zeolites were studied by the ONIOM(B3LYP/6-311++G(d,p):UFF)method. The results indicate that microcosmic interactions of the olefin molecules with the Br?nsted acid sites of the zeolites lead to the formation of π-complexes. The adsorption energies of olefins on zeolites increase with an increase in the number of carbon atoms, and the amount of increase is approximately constant (HY zeolites: ca 12 kJ·mol^-1; H-ZSM-5 zeolites: ca 25 kJ·mol^-1), which agrees well with the adsorption properties of alkanes on zeolites. The position of the double bond has a fairly large effect on the adsorption energies of olefins. The adsorption energies of 2-olefins are much higher than those of 1-olefins. The adsorption energies of olefins on the different types of zeolites also show a significant difference. The adsorption energies of olefins on small pore H-ZSM-5 zeolites are much larger than those on large pore HY zeolites. Furthermore, the confinement effect in the different types of zeolites is more obvious when the number of carbon atoms increase. From the microstructure, the distance between the adsorbent molecule and the acidic proton in the H-ZSM-5 zeolite is much bigger than that between the adsorbent molecule and the acidic proton in the HY zeolite. These are mainly attributed to differences in the van der Waals interactions for the different types of zeolites, and the small pore zeolites have much stronger van der Waals interactions. Frontier orbital calculations indicate that the catalytic activity of the large pore HY zeolite is similar for small olefins while the catalytic activity of the small pore H-ZSM-5 zeolite decreases slightly with increasing carbon number.
- Adsorption,
- Olefin,
- Zeolite,
- ONIOM
1. [1]
  
  1. Derouane, E. G.; Andre, J. M.; Lucas, A. A. J. Catal., 1988, 110: 58
2. [2]
  2. Madeira, F. F.; Gnep, N. S.; Magnoux, P.; Maury, S.; Cadran, N. Appl. Catal. A, 2009, 367: 39
3. [3]
  3. Derouane, E. G.; Chang, C. D. Microporous Mesoporous Mat., 2000, 35-36: 425
4. [4]
  4. Derouane, E. G. J. Mol. Catal. A, 1998, 134: 29
5. [5]
  5. Kontnik-Matecka, B.; Górska, M.; Eysymontt, J.; Sa覥ek, A. J. Mol. Struct., 1982, 80: 199
6. [6]
  6. White, J. L.; Beck, L. W.; Haw, J. F. J. Am. Chem. Soc., 1992, 114: 6182
7. [7]
  7. Kondo, J. N.; Domen, K. J. Mol. Catal. A, 2003, 199: 27
8. [8]
  8. Cant, N. W.; Hall, W. K. J. Catal., 1972, 25: 161
9. [9]
  9. Yoda, E.; Kondo, J. N.; Domen, K. J. Phys. Chem. B, 2005, 109: 1464
10. [10]
  10. Gee, J. C.; Prampin, D. S. Appl. Catal. A, 2009, 360: 71
11. [11]
  11. Spoto, G.; Bordiga, S.; Ricchiardi, G.; Scarano, D.; Zecchina, A.; Borello, E. J. Chem. Soc. Faraday Trans., 1994, 90: 2827
12. [12]
  12. Barrer, R. M. J. Colloid Interface Sci., 1966, 21: 415
13. [13]
  13. Maesen, T. L. M.; Beerdsen, E.; Calero, S.; Dubbeldam, D.; Smit,B. J. Catal., 2006, 237: 278
14. [14]
  14. Webster, C. E.; Cottone III, A.; Dra , R. S. J. Am. Chem. Soc., 1999, 121: 12127
15. [15]
  15. M?ller, A.; Guimaraes, A. P.; Gl?ser, R.; Staudt, R. Microporous Mesoporous Mat., 2009, 125: 23
16. [16]
  16. Frash, M. V.; Kazansky, V. B.; Rigby, A. M.; van Santen, R. A. J. Phys. Chem. B, 1998, 102: 2232
17. [17]
  17. Rigby, A. M.; Frash, M. V. J. Mol. Catal. A, 1997, 126: 61
18. [18]
  18. Zheng, X.; Blowers, P. J. Mol. Catal. A, 2006, 246: 1
19. [19]
  19. Nieminen, V.; Sierka, M.; Murzin, D. Y.; Sauer J. J. Catal., 2005, 231: 393
20. [20]
  20. Khaliullin, R. Z.; Bell, A. T.; Kazansky, V. B. J. Phys. Chem. A, 2001, 105: 10454
21. [21]
  21. Banach, E.; Kozyra, P.; Rejmak, P.; Broc覥awik, E.; Datka, J. Catal. Today, 2008, 137: 493
22. [22]
  22. Kasuriya, S.; Namuangruk, S.; Treesukol, P., Tirtowidjojo, M.; Limtrakul, J. J. Catal., 2003, 219: 320
23. [23]
  23. Maihom, T.; Boekfa, B.; Sirijaraensre, J.; Nanok, T.; Probst, M.; Limtrakul, J. J. Phys. Chem. C, 2009, 113: 6654
24. [24]
  24. Kalita, B.; Deka, R. C. J. Phys. Chem. C, 2009, 113: 16070
25. [25]
  25. Namuangruk, S.; Khongpracha, P.; Pantu, P.; Limtrakul, J. J. Phys. Chem. B, 2006, 110: 25950
26. [26]
  26. Clark, L. A.; Sierka, M.; Sauer, J. J. Am. Chem. Soc., 2003, 125: 2136
27. [27]
  27. Boronat, M.; Viruela, P. M.; Corma, A. J. Am. Chem. Soc., 2004, 126: 3300
28. [28]
  28. Zheng, A. M.; Chen, L.; Yang, J.; Zhang, M. J.; Su, Y. C.; Yue, Y.; Ye, C. H.; Deng, F. J. Phys. Chem. B, 2005, 109: 24273
29. [29]
  29. Zheng, A. M.; Chen, L.; Yang, J.; Yue, Y.; Ye, C. H.; Lu, X.; Deng, F. Chem. Commun., 2005: 2474
30. [30]
  30. Zheng, A. M.; Wang, L.; Chen, L.; Yue, Y.; Ye, C. H.; Lu, X.; Deng, F. ChemPhysChem, 2007, 8: 231
31. [31]
  31. Wang, S. P.; Wang, Y. L.; Cao, L.; Xing, S. Y.; Zhou, D. H. Chin. J. Catal., 2009, 30: 305 [王善鹏,王伊蕾, 曹亮,邢双英,周丹红.催化学报, 2009, 30: 305]
32. [32]
  32. Olson, D. H.; Dempsey, E. J. Catal., 1969, 13: 221
33. [33]
  33. van Koningsveld, H.; van Bekkum, H.; Jansen, J. C. Acta Crystallogr. B, 1987, 43: 127
34. [34]
  34. Parr, R. G.; Yang, W. Density-functional theory of atoms and molecules. Oxford: Oxford University Press, 1989: 1-325
35. [35]
  35. Becke, A. D. Phys. Rev. A, 1988, 38: 3098
36. [36]
  36. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B, 1988, 37: 785
37. [37]
  37. Pantu, P.; Boekfa, B.; Limtrakul, J. J. Mol. Catal. A, 2007, 277: 171
38. [38]
  38. Bobuatong, K.; Limtrakul, J. Appl. Catal. A, 2003, 253: 49
39. [39]
  39. Rungsirisakun, R.; Jansang, B.; Pantu, P.; Limtrakul, J. J. Mol. Struct., 2005, 733: 239
40. [40]
  40. Namuangruk, S.; Tantanak, D.; Limtrakul, J. J. Mol. Catal., 2006, 256: 113
41. [41]
  41. Froese, R. D. J.; Morokuma, K. Chem. Phys. Lett., 1999, 305: 419
42. [42]
  42. Froese, R. D. J.; Morokuma, K. J. Phys. Chem. A, 1999, 103: 4580
43. [43]
  43. Vreven, T.; Morokuma, K. J. Chem. Phys., 1999, 111: 8799
44. [44]
  44. Vreven, T.; Morokuma, K. J. Phys. Chem. A, 2002, 106: 6167
45. [45]
  45. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03. Revision B.04. Pittsburgh, PA: Gaussian Inc., 2003
46. [46]
  46. Kondo, J. N.; Domen, K.; Wakabayashi, F. Microporous Mesoporous Mat., 1998, 21: 429
47. [47]
  47. Mortier,W. J. Stud. Surf. Sci. Catal., 1988, 37: 253
48. [48]
  48. Datka, J.; Boczar, M. React. Kinet. Catal. Lett., 1993, 51: 161
49. [49]
  49. Benco, L.; Hafner, J.; Hutschka, F.; Toulhoat, H. J. Phys. Chem. B, 2003, 107: 9756
50. [50]
  50. van Bokhoven, J. A.; Williams, B. A.; Ji, W.; Koningsberger, D. C.; Kung, H. H.; Miller, J. T. J. Catal., 2004, 224: 50
51. [51]
  51. Babitz, S. M.; Williams, B. A.; Miller, J. T.; Snurr, R. Q.; Haag, W. O.; Kung, H. H. Appl. Catal. A, 1999, 179: 71
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Adsorption of Linear C2-C5 Olefins on HYand H-ZSM-5 Zeolites

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Adsorption of Linear C₂-C₅ Olefins on HYand H-ZSM-5 Zeolites