DFT study on the accommodation and role of la species in ZSM-5 zeolite

Microporous and Mesoporous Materials

Volumn 142, Issue 2-3, 2011, Pages 621-628

  Li, Yanfeng ^a   Liu, Hui ^a   Zhu, Jiqin ^a   He, Peng ^a   Wang, Peng ^b   Tian, Huiping ^b  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

^b RESEARCH INSTITUTE OF PETROLEUM PROCESSING   (China)

Author keywords

Acidity; Density functional theory; Hydrothermal stability; Lanthanum; ZSM 5

Indexed keywords

ACID PROPERTIES; ACID SITE; CLUSTER MODELS; DEACTIVATION RATE; DENSITY FUNCTIONALS; DFT STUDY; HYDROCARBON CRACKING; HYDROTHERMAL STABILITIES; HYDROTHERMAL STABILITY; INTRAMOLECULAR HYDROGEN BOND; LATTICE OXYGEN; MODIFIED ZSM-5; OXYGEN RING; STERIC HINDRANCES; STRAIGHT CHANNEL; STRETCHING FREQUENCY; THEORETICAL INVESTIGATIONS; THERMO DYNAMIC ANALYSIS; ZSM-5; ZSM-5 ZEOLITES;

ALUMINUM; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; HYDROGEN; HYDROGEN BONDS; LANTHANUM ALLOYS; OXYGEN; POSITIVE IONS; SILICATE MINERALS; STABILITY; THERMOANALYSIS;

LANTHANUM;

EID: 79954423527     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2011.01.007     Document Type: Article

References (93)

1. A.S. Vaabel, L.B. Dubenkova, V.S. Deikina, L.S. Romanenko, M.I. Tselyutina, V.M. Kutuzov, and V.P. Latyshev Pet. Chem. 37 1997 201 209
2. F.S. Xiao, G.S. Pang, T.H. Ji, X.P. Meng, W.Q. Pang, and R.R. Xu Appl. Catal. A Gen. 133 1995 305 320
3. D.W. Breck Zeolite Molecular Sieves: Structure Chemistry and Use 1974 John Wiley and Sons New York
4. A. Corma Chem. Rev. 95 1995 559 614
5. M. Stöcker Micropor. Mesopor. Mater. 29 1999 3 48
6. C.X. Li, Y.D. Gao, C.Y. Li, H.H. Shan, and C.H. Yang J. Fuel Chem. Technol. 34 2006 47 50
7. H. Stach, U. Lohse, H. Thamm, and W. Schirmer Zeolites 6 1986 74 90
8. R.A. Beyerlein, and G.B. McVicker Stud. Surf. Sci. Catal. 134 2001 3 40
9. M.A. Sanchez-Castillo, R.J. Madon, and J.A. Dumesic J. Phys. Chem. B 109 2005 2164 2175
10. A. Corma, and B. Wojciechowski Catal. Rev. Sci. Eng. 27 1985 29 150
11. T. Sano, N. Yamashita, Y. Iwami, K. Takeda, and Y. Kawakami Zeolites 16 1996 258 264
12. A. Omegna, M. Vasic, G. Pirngruber, R. Prins, and J.A. van Bokhoven Phys. Chem. Chem. Phys. 6 2004 447 452
13. R.R. Xu, W.Q. Pang, and K.G. Tu Zeolite Molecular Sieves Structure and Synthesis 1987 Jilin University Press Changchun
14. K. Keyvanloo, M. Sadeqzadeh, Proceedings of the World Congress on Engineering and Computer Science 2008, San Francisco, USA, pp. 95-97.
15. R.W. Hartford, M. Kojima, and C.T. O'Connor Ind. Eng. Chem. Res. 28 1989 1748 1752
16. P. Tynjälä, and T.T. Pakkanen J. Mol. Catal. A Chem. 110 1996 153 161
17. G. de la Puente, E.F. Souza-Aguiar, F.M. Zanon Zotin, V.L. Doria Camorim, and U. Sedran Appl. Catal. A Gen. 197 2000 41 46
18. J.Y. Yan, W.M.H. Sachtler, and H.H. Kung Catal. Today 33 1997 279 290
19. Q.Z. Li, L.S. Dai, J.C. Xiong, L.M. Zhu, and Z.Y. Xue Zeolites 14 1994 367 373
20. A.V. Ivanov, G.W. Graham, and M. Shelef Appl. Catal. B Environ. 21 1999 243 258
21. L.P. Ren, G.L. Zhao, J.W. Teng, Y.D. Wang, and Z.K. Xie Ind. Catal. 3 2007 30 34
22. P. Budi, E. Curry-Hyde, and R.F. Howe Catal. Lett. 41 1996 47 53
23. M.J. Rokosz, A.V. Kucherov, H.W. Jen, and M. Shelef Catal. Today 35 1997 65 73
24. J.Q. Zhuang, D. Ma, G. Yang, Z.M. Yan, X.M. Liu, X.W. Han, X.H. Bao, P. Xie, and Z.M. Liu J. Catal. 228 2004 234 242
25. J.W. Wang, G.Q. Jin, Z.X. Zhang, and X.K. Wang J. Chin. Rare Earth Soc. 19 2001 103 106
26. R.S. Li, W.Y. Zhang, D.R. Lai, and Q. Wei Appl. Catal. 71 1991 185 204
27. X.N. Wang, Z. Zhao, C.M. Xu, A.J. Duan, L. Zhang, and G.Y. Jiang J. Rare Earths 25 2007 321 328
28. K. Wakui, K. Satoh, G. Sawada, K. Shiozawa, K. Matano, K. Suzuki, T. Hayakawa, Y. Yoshimura, K. Murata, and F. Mizukami Catal. Lett. 81 2002 83 88
29. C.K. Shi, L.F. Yang, Z.C. Wang, X.E. He, J.X. Cai, G. Li, and X.S. Wang Appl. Catal. A Gen. 243 2003 379 388
30. C.C. Wu, C.M. Miao, and G.L. Qin Chin. J. Catal. 12 1991 218 225
31. C.L. Xian, B. Zhang, B.C. Wang, W.J. Fang, and R.S. Lin J. Fuel Chem. Technol. 30 2002 509 513
32. C. Chang, W.Y. Zhang, L.H. Zhang, R.S. Li, M.W. Tian, X.W. Yang, and L. Hou Chem. J. Chinese U. 12 1996 1914 1917
33. Q.Z. Jiao, and W.Q. Pang Acta Pet. Sin. 3 1993 88 92
34. M.H. Li, Y. Yang, J. Wang, and J. Dalian Inst. Light Ind. 23 2004 11 14
35. Y.G. Li, W.H. Xie, and S. Yong Appl. Catal. A Gen. 150 1997 231 242
36. M. Weihe, M. Hunger, M. Breuninger, H.G. Karge, and J. Weitkamp J. Catal. 198 2001 256 265
37. R. Carvajal, P.J. Chu, and J.H. Lunsford J. Catal. 125 1990 123 131
38. G. Yang, J.Q. Zhuang, Y. Wang, D.H. Zhou, M.Q. Yang, X.C. Liu, X.W. Han, and X.H. Bao J. Mol. Struct. 737 2005 271 276
39. G. Yang, Y. Wang, D.H. Zhou, J.Q. Zhuang, X.C. Liu, X.W. Han, and X.H. Bao Acta. Phys. Chim. Sin. 20 2004 60 64
40. G. Yang, Y. Wang, D.H. Zhou, J.Q. Zhuang, X.C. Liu, X.W. Han, and X.H. Bao J. Chem. Phys. 119 2003 9765 9770
41. T. Maihom, B. Boekfa, J. Sirijaraensre, T. Nanok, M. Probst, and J. Limtrakul J. Phys. Chem. C 113 2009 6654 6662
42. J. Lomratsiri, M. Probst, and J. Limtrakul J. Mol. Graphics Modell. 25 2006 219 225
43. H. Liu, and E. Iglesia J. Phys. Chem. B 109 2005 2155 2163
44. H.S. Lacheen, and E. Iglesia J. Phys. Chem. B 110 2006 5462 5472
45. A. Redondo, and P.J. Hay J. Phys. Chem. 97 1993 11754 11761
46. D.H. Zhou, D. Ma, X.C. Liu, and X.H. Bao Catal. A Chem. 168 2001 225 232
47. D.H. Olson, N. Khosrovani, A.W. Peters, and B.H. Toby J. Phys. Chem. B 104 2000 4844 4848
48. M.J. Frisch, G.W. Trucks, and H.B. Schlegel Gaussian 03, Revision D.01 2004 Gaussian Inc. Wallingford, CT
49. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
50. A.D. Becke Phys. Rev. A 38 1988 3098 3100
51. A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard, and W.M. Skiff J. Am. Chem. Soc. 114 1992 10024 10035
52. E.F.C. Byrd, C.D. Sherrill, and M. Head-Gordon J. Phys. Chem. A 105 2001 9736 9747
53. S.A. Zygmunt, R.M. Mueller, L.A. Curtiss, and L.E. Iton J. Mol. Struct. THEOCHEM. 430 1998 9 16
54. S.F. Sousa, P.A. Fernandes, and M.J. Ramos J. Phys. Chem. A 111 2007 10439 10452
55. J. Backer, M. Muir, J. Andzelm, B.B. Laird, R.B. Ross, T. Ziegler, A. Scheiner, Chemical Applications of Density-Functional Theory ACS Symposium Series vol. 629 1996 American Chemical Society Washington D.C.
56. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270 283
57. D. Foguet-Albiol, T.A. O'Brien, W. Wernsdorfer, B. Moulton, M.J. Zaworotko, K.A. Abboud, and G. Christou Angew. Chem. 117 2005 919 923
58. W. Panjan, and J. Limtrakul J. Mol. Struct. 654 2003 35 45
59. H.V. Brand, L.A. Curtiss, and L.E. Iton J. Phys. Chem. 97 1993 12773 12782
60. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
61. K.K. Irikura, R.D. Johnson III, and R.N. Kacker Phys. Chem. A 109 2005 8430 8437
62. R.D. Johnson III, NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 14, Sept 2006; http://srdata.nist.gov/cccbdb/.
63. A. Chatterjee, and F. Mizukami Chem. Phys. Lett. 385 2004 20 24
64. J.G. Nery, M.V. Giotto, Y.P. Mascarenhas, D. Cardoso, F.M.Z. Zotin, and E.F. Sousa-Aguiar Micropor. Mesopor. Mat. 41 2000 281 293
65. Y. Luo, X. Wan, Y. Ito, S. Takami, M. Kubo, and A. Miyamoto Appl. Surf. Sci. 202 2002 283 288
66. H.S. Park, and K. Seff J. Phys. Chem. B 104 2000 2224 2236
67. A.K. Cheetham, M.M. Eddy, and J.M. Thomas Chem. Commun. 1984 1337 1338
68. S. Irusta, L.M. Cornaglia, and E.A. Lombardo Mater. Chem. Phys. 86 2004 440 447
69. G. Yang, Y. Wang, D.H. Zhou, X.C. Liu, X.W. Han, and X.H. Bao J. Mol. Catal. A Chem. 237 2005 36 44
70. A. Chatterjee, and A.K. Chandra J. Mol. Catal. A Chem. 119 1997 51 56
71. G. Yang, X.C. Liu, X.W. Han, and X.H. Bao J. Phys. Chem. B 110 2006 23388 23394
72. M. Sierka, U. Eichler, J. Datka, and J. Sauer J. Phys. Chem. B 102 1998 6397 6404
73. W.J. Mortier, J. Sauer, J.A. Lercher, and H. Noller J. Phys. Chem. 88 1984 905 912
74. J. Datka, M. Boczar, and P. Rymarowicz J. Catal. 114 1988 368 376
75. K. Sillar, and P. Burk J. Phys. Chem. B 108 2004 9893 9899
76. J. Sauer, and M. Sierka J. Comput. Chem. 21 2000 1470 1493
77. A. Chatterjee, T. Iwasaki, T. Ebina, and A. Miyamoto Micropor. Mesopor. Mat. 21 1998 421 428
78. U. Eichler, M. Brandle, and J. Sauer J. Phys. Chem. B 101 1997 10035 10050
79. J. Limtrakul, and D. Tantanak Chem. Phys. 208 1996 331 340
80. C. Bezouhanova, H. Lechert, G. Taralanska, and A. Meyer React. Kinet. Catal. Lett. 40 1989 209 214
81. P.A. Jacobs, J.A. Martens, J. Weitkamp, and H.K. Beyer Faraday Discuss. Chem. Soc. 72 1981 353 369
82. B. Swanson, G. Machell, and J. Inorg Nucl. Chem. 40 1978 694 696
83. S.S. Chan, and A.T. Bell J. Catal. 89 1984 433 441
84. C. Adamo, and P. Maldivi Chem. Phys. Lett. 268 1997 61 68
85. C.E. Myers, and D.T. Graves J. Chem. Eng. Data 22 1977 436 439
86. B.C. Gates, J.R. Katzer, and G.C.A. Schuit Chemistry of Catalytic Processes 1979 McGraw-Hill New York
87. M. Xu, X. Liu, and R.J. Madon J. Catal. 207 2002 237 246
88. G.H. Kühl J. Phys. Chem. Solids 38 1977 1259 1263
89. S. Bhatia, J. Beltramini, and D.D. Do Catal. Rev. Sci. Eng. 31 1989 431 480
90. L.Y. Fang, S.B. Liu, and I. Wang J. Catal. 185 1999 33 42
91. L.A. Pine, P.J. Maher, and W.A. Wachter J. Catal. 85 1984 466 476
92. S.R. Zheng, H.R. Heydenrych, A. Jentys, and J.A. Lercher J. Phys. Chem. B 106 2002 9552 9558
93. P. Tynjälä, and T.T. Pakkanen J. Mol. Catal. A Chem. 122 1997 159 168