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Cited by 71Zeolite Catalysis and SynthesisAdvanced Chemical Physics StudiesChemical Synthesis and Characterization

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Vibrational Analysis of Pyridine Adsorption on the Brønsted Acid Sites of Zeolites Based on Density Functional Cluster Calculations

Akacem, Yamina, Kassab, Emile·2008·The Journal of Physical Chemistry C
DOI 10.1021/jp8069354
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Abstract

Adsorption of pyridine on Brønsted acid sites of protonic zeolites has been studied using density functional calculations within the cluster approach. Two types of cluster models consisting of 3 (3T: 2Si, Al) and 12 ring (12T: 8Si, 4Al) tetrahedral atoms (with Si/Al ratio of 2) with dangling bonds saturated by either hydrogen atoms or hydroxyl groups have been considered to represent the zeolite acid sites. The B3LYP functional with the 6-31+G* basis set are used to calculate the geometrical structures, adsorption energies, and vibrational frequencies of the complexes formed upon interaction of pyridine on the zeolite clusters. The minimum energy pathways for proton transfer from the Brønsted acid site of zeolite (ZOH) to pyridine molecule are characterized. For all clusters considered, the ion-pair complexes (PYH + ···OZ − ) are the most stable, while the stability of the hydrogen-bonded complexes (PY···HOZ) depends on the size and nature of the terminating groups of the clusters. Since the proton-transfer barrier is found to be quite small, the hydrogen-bonded complex is expected to have a very short lifetime. The vibrational spectra of the adsorbed pyridine, in either hydrogen-bonded or in ion-pair complexes, are determined, analyzed, and compared to those of the free molecule. Contrary to the adsorption energy, the calculated frequencies and frequency shifts of the adsorbed pyridine are a little sensitive to the cluster models. The interactions responsible for the vibrational properties are essentially local. The 8a and 19b vibration modes of pyridine describing the CCN ring stretching and the admixture of CH bending with ring stretching, respectively, are the most affected ones upon adsorption. Except for the CCN ring stretching mode 8b of pyridine within the ion-pair complex, there is a good agreement not only for the absolute frequencies but also for the frequency shifts.

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Research works printed but not linked: 97

  1. Corma A., 1995, Chem. Rev., 95, 559, 10.1021/cr00035a006 · DOI
  2. Chen N. Y., 1996, Shape Selective Catalysis and Industrial Applications
  3. Guisnet M., 2002, Zeolites of Cleaner Technologies, 10.1142/p267 · DOI
  4. Talukdar A. K., 2006, Catalysis in Petroleum and Petrochemical Industries
  5. Basila M. R., 1964, J. Phys. Chem., 68, 3197, 10.1021/j100793a020 · DOI
  6. Parker L. M., 1991, J. Chem. Soc., Faraday Trans., 87, 3319, 10.1039/ft9918703319 · DOI
  7. Barzetti T., 1996, J. Chem. Soc., Faraday Trans., 92, 1401, 10.1039/ft9969201401 · DOI
  8. Buzzoni R., 1996, Langmuir, 12, 930, 10.1021/la950571i · DOI
  9. Boréave A., 1997, Microporous Mater., 11, 275, 10.1016/S0927-6513(97)00047-3 · DOI
  10. Barthos R., 2000, J. Phys. Chem. B, 104, 7311, 10.1021/jp000937m · DOI
  11. Daniell W., 2001, Langmuir, 17, 6233, 10.1021/la010345a · DOI
  12. Lónyi F., 2001, Thermochim. Acta, 373, 53, 10.1016/S0040-6031(01)00458-0 · DOI
  13. Jacobs W. P. J. H., 1993, J. Phys. Chem., 97, 10394, 10.1021/j100142a022 · DOI
  14. Ehresmann J. O., 2002, J. Am. Chem. Soc., 124, 10868, 10.1021/ja012336u · DOI
  15. Peng L., 2004, J. Am. Chem. Soc., 126, 12254, 10.1021/ja0467519 · DOI
  16. Zheng A., 2005, J. Phys. Chem. B, 109, 24273, 10.1021/jp0527249 · DOI
  17. Zheng A., 2007, J. Phys. Chem. B, 111, 3085, 10.1021/jp067340c · DOI
  18. Karge H. G., 1991, J. Phys. Chem., 95, 283, 10.1021/j100154a053 · DOI
  19. Parrillo D. J., 1993, J. Phys. Chem., 97, 8786, 10.1021/j100136a023 · DOI
  20. Katada N., 1997, J. Phys. Chem. B, 101, 5969, 10.1021/jp9639152 · DOI
  21. Kapustin G. I., 2001, Thermochim. Acta, 379, 71, 10.1016/S0040-6031(01)00604-9 · DOI
  22. Joly J. P., 2001, Langmuir, 17, 1538, 10.1021/la001129p · DOI
  23. Lee C., 1996, J. Am. Chem. Soc., 118, 3262, 10.1021/ja953452y · DOI
  24. Solinas V., 1998, Catal. Today, 41, 179, 10.1016/S0920-5861(98)00048-0 · DOI
  25. Brueva T. R., 2001, Thermochim. Acta, 379, 15, 10.1016/S0040-6031(01)00597-4 · DOI
  26. Florian J., 1995, J. Mol. Struct., 349, 435, 10.1016/0022-2860(95)08802-3 · DOI
  27. Kubelková L., 1995, J. Phys. Chem., 99, 10285, 10.1021/j100025a033 · DOI
  28. Injan N., 2005, Int. J. Quantum Chem., 105, 898, 10.1002/qua.20805 · DOI
  29. Yuan S., 2005, J. Phys. Chem. A, 109, 2594, 10.1021/jp045979f · DOI
  30. Lomratsiri J., 2006, J. Mol. Graphics Modelling, 25, 219, 10.1016/j.jmgm.2005.12.007 · DOI
  31. Mitani Y., 1983, Bull. Chem. Soc. Jpn., 56, 1917, 10.1246/bcsj.56.1917 · DOI
  32. Brand H. V., 1993, J. Phys. Chem., 97, 12773, 10.1021/j100151a024 · DOI
  33. Sauer J., 1994, Chem. Rev., 94, 2095, 10.1021/cr00031a014 · DOI
  34. van Santen R. A., 1995, Chem. Rev., 95, 637, 10.1021/cr00035a008 · DOI
  35. Kassab E., 1999, J. Phys. Chem. A, 103, 2766, 10.1021/jp983048w · DOI
  36. Rozanska X., 2001, J. Catal., 200, 79, 10.1006/jcat.2001.3182 · DOI
  37. Allavena M., 1990, Chem. Phys. Lett., 168, 461, 10.1016/0009-2614(90)85144-2 · DOI
  38. Brändle M., 1997, J. Mol. Catal. A, 119, 19, 10.1016/S1381-1169(96)00497-9 · DOI
  39. Sinclair P. E., 1998, J. Chem. Soc., Faraday Trans., 94, 3401, 10.1039/a805616a · DOI
  40. Vollmer J. M., 2000, J. Phys. Chem. B, 104, 6308, 10.1021/jp0008445 · DOI
  41. Clark L. A., 2003, J. Am. Chem. Soc., 125, 2136, 10.1021/ja0283302 · DOI
  42. Boronat M., 2004, J. Am. Chem. Soc., 126, 3300, 10.1021/ja039432a · DOI
  43. Jiang N., 2004, J. Mol. Catal. A, 220, 221, 10.1016/j.molcata.2004.05.035 · DOI
  44. Fermann J. T., 2005, J. Chem. Theory Comput., 1, 1232, 10.1021/ct0501203 · DOI
  45. Solans-Monfort X., 2005, J. Phys. Chem. B, 109, 3539, 10.1021/jp045531e · DOI
  46. Viswanathan U., 2007, J. Phys. Chem. C, 111, 18341, 10.1021/jp0759675 · DOI
  47. Demuth T., 2001, J. Chem. Phys., 114, 3703, 10.1063/1.1340673 · DOI
  48. Rozanska X., 2001, J. Am. Chem. Soc., 123, 7655, 10.1021/ja0103795 · DOI
  49. Bučko T., 2004, J. Chem. Phys., 120, 10263, 10.1063/1.1737302 · DOI
  50. Rozanska X., 2005, J. Phys. Chem. B, 109, 2203, 10.1021/jp049227x · DOI
  51. Elanany M., 2006, J. Mol. Catal., 243, 1, 10.1016/j.molcata.2005.08.014 · DOI
  52. Boronat M., 2001, J. Phys. Chem. B, 105, 11169, 10.1021/jp011481r · DOI
  53. Mihaleva V. V., 2003, J. Chem. Phys., 119, 13053, 10.1063/1.1628221 · DOI
  54. Soscún H., 2004, J. Phys. Chem. B, 108, 5620, 10.1021/jp036468g · DOI
  55. Pidko E. A., 2006, J. Phys. Chem. B, 110, 2963, 10.1021/jp0547562 · DOI
  56. Frisch M. J., 2004, Gaussian03
  57. Varsanyi G., 1974, Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, 1
  58. Wilson E. B., 1934, Phys. Rev., 45, 706, 10.1103/PhysRev.45.706 · DOI
  59. Flanigan M. C., 1974, J. Chem. Phys., 61, 1882, 10.1063/1.1682188 · DOI
  60. Kassab E., 1993, J. Phys. Chem., 97, 9034, 10.1021/j100137a032 · DOI
  61. Aue D. H., 1979, Gas-Phase Ion Chemistry Volume
  62. Mata F., 1977, J. Mol. Struct., 42, 1, 10.1016/0022-2860(77)87021-X · DOI
  63. Pyckhout W., 1987, J. Mol. Struct., 156, 315, 10.1016/0022-2860(87)87034-5 · DOI
  64. Wiberg K. B., 1984, J. Phys. Chem., 88, 6067, 10.1021/j150668a067 · DOI
  65. Destexhe A., 1994, J. Phys. Chem., 98, 1506, 10.1021/j100056a023 · DOI
  66. Kjaergaard H. G., 1996, J. Phys. Chem., 100, 19273, 10.1021/jp961611+ · DOI
  67. Szczepaniak K., 1997, J. Mol. Struct., 436, 367, 10.1016/S0022-2860(97)00214-7 · DOI
  68. Kassab E., 2005, J. Phys. Chem. B, 109, 13716, 10.1021/jp040524b · DOI
  69. Martin J. M. L., 1996, J. Phys. Chem., 100, 6973, 10.1021/jp953168t · DOI
  70. Szafran M., 2001, J. Mol. Struct, 565, 439, 10.1016/S0022-2860(00)00934-0 · DOI
  71. Li A. Y., 2007, J. Mol. Struct.(Theochem), 807, 191, 10.1016/j.theochem.2006.12.035 · DOI
  72. Rérat C., 1962, Acta Crystallogr., 15, 427, 10.1107/S0365110X62001085 · DOI
  73. Foglizzo R., 1969, J. Chim. Phys., 66, 1539, 10.1051/jcp/196966s21539 · DOI
  74. Sillar K., 2002, J. Mol. Struct. (Theochem), 589, 281, 10.1016/S0166-1280(02)00283-X · DOI
  75. Soscún H., 2007, J. Mol. Catal. A, 278, 165, 10.1016/j.molcata.2007.07.051 · DOI
  76. Mihaleva V. V., 2001, J. Phys. Chem. B, 105, 6874, 10.1021/jp004601o · DOI
  77. Florián J., 1994, J. Phys. Chem., 98, 8734, 10.1021/j100086a024 · DOI
  78. Mihaleva V. V., 2004, J. Chem. Phys., 120, 9212, 10.1063/1.1709896 · DOI
  79. Tuma C., 2005, Angew. Chem., Int. Ed., 44, 4769, 10.1002/anie.200501002 · DOI
  80. Nieminen V., 2005, J. Catal., 231, 393, 10.1016/j.jcat.2005.01.035 · DOI
  81. Benco L., 2005, J. Phys. Chem. B, 109, 22491, 10.1021/jp0533729 · DOI
  82. Barbosa L. A. M. M., 2007, J. Phys. Chem. C, 111, 8337, 10.1021/jp070677+ · DOI
  83. Parry E. P., 1963, J. Catal., 2, 371, 10.1016/0021-9517(63)90102-7 · DOI
  84. Pichat P., 1969, Bull. Soc. Chim. Fr., 8, 2611
  85. Zaki M. I., 2001, Colloids Surf. A: Physicochem. Eng. Aspects, 190, 261, 10.1016/S0927-7757(01)00690-2 · DOI
  86. Chakraborty B., 1999, Catal. Today, 49, 253, 10.1016/S0920-5861(98)00431-3 · DOI
  87. Nishi K., 2007, Microporous Mesoporous Mater., 101, 83, 10.1016/j.micromeso.2006.12.014 · DOI
  88. Hendra P. J., 1974, J. Phys. Chem., 78, 300, 10.1021/j100596a023 · DOI
  89. Hendra P. J., 1989, Chem. Phys. Lett., 164, 178, 10.1016/0009-2614(89)85012-2 · DOI
  90. Ferwerda R., 1996, J. Mol. Catal. A, 104, 319, 10.1016/1381-1169(95)00179-4 · DOI
  91. Ferwerda R., 1993, J. Phys. Chem., 97, 7331, 10.1021/j100130a035 · DOI
  92. Klots T. D., 1998, Spectrochim. Acta A, 54, 1481, 10.1016/S1386-1425(98)00054-7 · DOI
  93. Spinner E., 1963, J. Chem. Soc., 3870, 10.1039/jr9630003870 · DOI
  94. Ajito K., 1989, Chem. Phys. Lett., 158, 193, 10.1016/0009-2614(89)87320-8 · DOI
  95. Cook D., 1961, Can. J. Chem., 39, 2009, 10.1139/v61-271 · DOI
  96. Ould-Moussa L., 1996, J. Phys. Chem., 100, 2072, 10.1021/jp951839h · DOI
  97. Castellà-Ventura M., 1998, J. Raman Spectrosc., 29, 511, 10.1002/(SICI)1097-4555(199806)29:6<511::AID-JRS271>3.0.CO;2-J · DOI

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Metadata

Authors
Akacem, Y., & Kassab, E.
Affiliations
Centre National de la Recherche Scientifique (FR)
Corresponding author
Kassab, Emile
ORCID
Kassab, Emile
Venue
The Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Published
2008-11-07
Volume
112
Issue
48
Pages
19045-19054
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
DOI
10.1021/jp8069354
OpenAlex
W2072257963
Cited by
71
References
0
Citations by year
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FWCI
1.42
Type
journal article
Language
en
Open access
closed
Locations
  • The Journal of Physical Chemistry C (publishedVersion)
  • HAL (submittedVersion)
Topics
  • Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Environmental Science › Waste Management and Disposal › Chemical Synthesis and Characterization
Keywords
pyridine adsorption, Brønsted acid sites, protonic zeolites, zeolite acid sites, ion-pair complex, hydrogen-bonded complexes, proton transfer, vibrational frequency shifts, cluster model, adsorption energy

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