Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?

Journal of Catalysis

Volumn 301, Issue , 2013, Pages 8-19

  Wang, Chuan Ming ^a   Wang, Yang Dong ^a   Xie, Zai Ku ^a  

^a SHANGHAI RESEARCH INSTITUTE OF PETROCHEMICAL TECHNOLOGY   (China)

Author keywords

Cracking precursors; Density functional theory calculations; Methanol to olefins conversion; Organic active centers; Reaction mechanism; Zeolites

Indexed keywords

ACTIVE CENTER; DENSITY FUNCTIONAL THEORY CALCULATIONS; HYDRIDE TRANSFERS; METHANOL TO OLEFIN; NUMBER OF CARBON ATOMS; PERIODIC DENSITY FUNCTIONAL THEORY; PRODUCT SELECTIVITIES; REACTION MECHANISM;

ALKYLATION; CARBON; CATALYST DEACTIVATION; CATALYST SELECTIVITY; COMPLEX NETWORKS; CRACKS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ETHYLENE; LAKES; METHANOL; PARAFFINS; PRODUCT DESIGN; PROPYLENE; ZEOLITES;

CATALYTIC CRACKING;

EID: 84875987767     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2013.01.024     Document Type: Article

References (68)

1. M. Stocker Microporous Mesoporous Mater. 29 1999 3
2. F.J. Keil Microporous Mesoporous Mater. 29 1999 49
3. Y. Traa Chem. Commun. 46 2010 2175
4. U. Olsbye, S. Svelle, M. Bjorgen, P. Beato, T.V.W. Janssens, F. Joensen, S. Bordiga, and K.P. Lillerud Angew. Chem., Int. Ed. 51 2012 5810
5. J.F. Haw, W.G. Song, D.M. Marcus, and J.B. Nicholas Acc. Chem. Res. 36 2003 317
6. U. Olsbye, M. Bjorgen, S. Svelle, K.P. Lillerud, and S. Kolboe Catal. Today 106 2005 108
7. J.F. Haw, and D.M. Marcus Top. Catal. 34 2005 41
8. Z.M. Cui, Q. Liu, W.G. Song, and L.J. Wan Angew. Chem., Int. Ed. 45 2006 6512
9. Y. Jiang, M. Hunger, and W. Wang J. Am. Chem. Soc. 128 2006 11679
10. W. Wang, and M. Hunger Acc. Chem. Res. 41 2008 895
11. A. Bhan, and E. Iglesia Acc. Chem. Res. 41 2008 559
12. H.-K. Min, M.B. Park, and S.B. Hong J. Catal. 271 2010 186
13. S. Teketel, W. Skistad, S. Benard, U. Olsbye, K.P. Lillerud, P. Beato, and S. Svelle ACS Catal. 2 2012 26
14. F. Bleken, W. Skistad, K. Barbera, M. Kustova, S. Bordiga, P. Beato, K.P. Lillerud, S. Svelle, and U. Olsbye Phys. Chem. Chem. Phys. 13 2011 2539
15. S. Ilias, and A. Bhan J. Catal. 290 2012 186
16. W. Dai, X. Wang, G. Wu, N. Guan, M. Hunger, and L. Li ACS Catal. 1 2011 292
17. D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, and M. Waroquier Angew. Chem., Int. Ed. 45 2006 1714
18. D.M. Marcus, K.A. McLachlan, M.A. Wildman, J.O. Ehresmann, P.W. Kletnieks, and J.F. Haw Angew. Chem., Int. Ed. 45 2006 3133
19. R.M. Dessau J. Catal. 99 1986 111
20. R.M. Dessau, and R.B. Lapierre J. Catal. 78 1982 136
21. T. Mole, J.A. Whiteside, and D. Seddon J. Catal. 82 1983 261
22. I.M. Dahl, and S. Kolboe J. Catal. 161 1996 304
23. I.M. Dahl, and S. Kolboe J. Catal. 149 1994 458
24. I.M. Dahl, and S. Kolboe Catal. Lett. 20 1993 329
25. B. Arstad, and S. Kolboe J. Am. Chem. Soc. 123 2001 8137
26. W.G. Song, J.F. Haw, J.B. Nicholas, and C.S. Heneghan J. Am. Chem. Soc. 122 2000 10726
27. W.G. Song, H. Fu, and J.F. Haw J. Am. Chem. Soc. 123 2001 4749
28. C.M. Wang, Y.D. Wang, H.X. Liu, Z.K. Xie, and Z.P. Liu J. Catal. 271 2010 386
29. C.M. Wang, Y.D. Wang, Z.K. Xie, and Z.P. Liu J. Phys. Chem. C 113 2009 4584
30. B. Arstad, J.B. Nicholas, and J.F. Haw J. Am. Chem. Soc. 126 2004 2991
31. D. Lesthaeghe, A. Horre, M. Waroquier, G.B. Marin, and V. Van Speybroeck Chem. Eur. J. 15 2009 10803
32. C.-M. Wang, Y.-D. Wang, H.-X. Liu, Z.-K. Xie, and Z.-P. Liu Microporous Mesoporous Mater. 158 2012 264
33. D.M. McCann, D. Lesthaeghe, P.W. Kletnieks, D.R. Guenther, M.J. Hayman, V. Van Speybroeck, M. Waroquier, and J.F. Haw Angew. Chem., Int. Ed. 47 2008 5179
34. D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, and M. Waroquier Angew. Chem., Int. Ed. 46 2007 1311
35. B.P.C. Hereijgers, F. Bleken, M.H. Nilsen, S. Svelle, K.P. Lillerud, M. Bjorgen, B.M. Weckhuysen, and U. Olsbye J. Catal. 264 2009 77
36. A. Sassi, M.A. Wildman, H.J. Ahn, P. Prasad, J.B. Nicholas, and J.F. Haw J. Phys. Chem. B 106 2002 2294
37. M. Bjorgen, U. Olsbye, D. Petersen, and S. Kolboe J. Catal. 221 2004 1
38. M. Bjorgen, S. Akyalcin, U. Olsbye, S. Benard, S. Kolboe, and S. Svelle J. Catal. 275 2010 170
39. S.J. Kim, H.-G. Jang, J.K. Lee, H.-K. Min, S.B. Hong, and G. Seo Chem. Commun. 47 2011 9498
40. S. Svelle, F. Joensen, J. Nerlov, U. Olsbye, K.P. Lillerud, S. Kolboe, and M. Bjorgen J. Am. Chem. Soc. 128 2006 14770
41. S. Svelle, U. Olsbye, F. Joensen, and M. Bjorgen J. Phys. Chem. C 111 2007 17981
42. M. Bjorgen, S. Svelle, F. Joensen, J. Nerlov, S. Kolboe, F. Bonino, L. Palumbo, S. Bordiga, and U. Olsbye J. Catal. 249 2007 195
43. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
44. B. Delley J. Chem. Phys. 92 1990 508
45. B. Delley Phys. Rev. B 66 2002 155125
46. A. Banerjee, N. Adams, J. Simons, and R. Shepard J. Phys. Chem. 89 1985 52
47. S. Grimme J. Comput. Chem. 27 2006 1787
48. S. Grimme J. Comput. Chem. 25 2004 1463
49. B.M. Lok, C.A. Messina, R.L. Patton, R.T. Gajek, T.R. Cannan, and E.M. Flanigen J. Am. Chem. Soc. 106 1984 6092
50. N. Hansen, T. Kerber, J. Sauer, A.T. Bell, and F.J. Keil J. Am. Chem. Soc. 132 2010 11525
51. N.W. Cant, and W.K. Hall J. Catal. 25 1972 161
52. S. Jakobtorweihen, N. Hansen, and F.J. Keil Mol. Phys. 103 2005 471
53. S. Senger, and L. Radom J. Am. Chem. Soc. 122 2000 2613
54. J.N. Kondo, D. Nishioka, H. Yamazaki, J. Kubota, K. Domen, and T. Tatsumi J. Phys. Chem. C 114 2010 20107
55. S. Svelle, M. Visur, U. Olsbye, Saepurahman, and M. Bjorgen Top. Catal. 54 2011 897
56. W. Wu, W. Guo, W. Xiao, and M. Luo Chem. Eng. Sci. 66 2011 4722
57. S. Svelle, C. Tuma, X. Rozanska, T. Kerber, and J. Sauer J. Am. Chem. Soc. 131 2009 816
58. V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, and M. Waroquier J. Am. Chem. Soc. 133 2011 888
59. D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, and V. Van Speybroeck ChemCatChem 3 2011 208
60. T. Demuth, X. Rozanska, L. Benco, J. Hafner, R.A. van Santen, and H. Toulhoat J. Catal. 214 2003 68
61. J.S. Buchanan, J.G. Santiesteban, and W.O. Haag J. Catal. 158 1996 279
62. G.M. Mullen, and M.J. Janik ACS Catal. 1 2011 105
63. Y.V. Joshi, and K.T. Thomson J. Catal. 230 2005 440
64. Y.V. Joshi, and K.T. Thomson J. Phys. Chem. C 112 2008 12825
65. D.S. Wragg, M.G.O. Brien, F.L. Bleken, M. Di Michiel, U. Olsbye, and H. Fjellvag Angew. Chem., Int. Ed. 51 2012 7956
66. J.F. Haw, J.B. Nicholas, W.G. Song, F. Deng, Z.K. Wang, T. Xu, and C.S. Heneghan J. Am. Chem. Soc. 122 2000 4763
67. C. Mei, P. Wen, Z. Liu, H. Liu, Y. Wang, W. Yang, Z. Xie, W. Hua, and Z. Gao J. Catal. 258 2008 243
68. J. Kim, M. Choi, and R. Ryoo J. Catal. 269 2010 219