Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram

Journal of Catalysis

Volumn 277, Issue 1, 2011, Pages 104-116

  Benco, L ^a,b   Bucko, T ^c   Hafner, J ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c Faculty of Natural Sciences   (Slovakia)

Author keywords

Cluster model; Harmonic transition state theory; Periodical DFT calculation; Propane dehydrogenation; Thermodynamic integration; Zn exchanged zeolite

Indexed keywords

CLUSTER MODELS; DFT CALCULATION; PROPANE DEHYDROGENATION; THERMODYNAMIC INTEGRATION; TRANSITION STATE THEORIES; ZN-EXCHANGED ZEOLITE;

ADSORPTION; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; DESORPTION; DISPERSIONS; DISSOCIATION; ENTROPY; FREE ENERGY; HARMONIC ANALYSIS; HYDROGEN; INTEGRATION; MOLECULAR DYNAMICS; POSITIVE IONS; PROPANE; PROPYLENE; REACTION RATES; THERMODYNAMICS; ZINC;

ACTIVATION ENERGY;

EID: 78650176965     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2010.10.018     Document Type: Article

References (49)

1. T. Mole, J.R. Anderson, and G. Creer Appl. Catal. 17 1985 141 154
2. L.A.M.M. Barbosa, and R.A. van Santen J. Phys. Chem. C 111 2007 8337 8348
3. J.A. Biscardi, and E. Iglesia Catal. Today 31 1996 207 231
4. J.A. Biscardi, G.D. Meitzner, and E. Iglesia J. Catal. 179 1998 192 202
5. J.A. Biscardi, and E. Iglesia J. Catal. 182 1999 117 128
6. J.A. Biscardi, and E. Iglesia Phys. Chem. Chem. Phys. 1 1999 5753 5759
7. V.B. Kazansky, I.R. Subbotina, N. Rane, R.A. van Santen, and E.J.M. Hensen Phys. Chem. Chem. Phys. 7 2005 3008 3092
8. P.L. De Cola, R. Glaser, and J. Weitkamp Appl. Catal. A: Gen. 306 2006 85 97
9. S.Y. Yu, J.A. Biscardi, and E. Iglesia J. Phys. Chem. B 106 2002 9642 9648
10. Y. Sun, and T.C. Brown Int. J. Chem. Kinet. 34 2002 467 480
11. J. Penzien, A. Abraham, J.A. van Bokhoven, A. Jentys, T.E. Muller, C. Sievers, and J.A. Lercher J. Phys. Chem. B 108 2004 4116 4126
12. V.B. Kazansky, V. Yu. Borovkov, A.I. Serykh, R.A. van Santen, and B.G. Anderson Catal. Lett. 66 2000 39 47
13. V.B. Kazansky, and E.A. Pidko J. Phys. Chem. B 109 2005 2103 2108
14. M.V. Frash, and R.A. van Santen Phys. Chem. Chem. Phys. 2 2000 1085 1089
15. A.L. Yakovlev, A.A. Shubin, G.M. Zhidomirov, and R.A. van Santen Catal. Lett. 70 2000 175 181
16. G.M. Zhidomirov, A.A. Shubin, V.B. Kazansky, and R.A. van Santen Theor. Chem. Acc. 114 2005 90 96
17. V.B. Kazansky, A.I. Serykh, and E.A. Pidko J. Catal. 225 2004 369 373
18. V.B. Kazansky, V. Yu. Borovkov, A.I. Serykh, R.A. van Santen, and B.G. Anderson Catal. Lett. 66 2000 39 47
19. V.B. Kazansky, A.I. Serykh, R.A. van Santen, and B.G. Anderson Catal. Lett. 74 2001 55 59
20. V.B. Kazansky, A.I. Serykh, B.G. Anderson, and R.A. van Santen Catal. Lett. 88 2003 211 217
21. E.A. Pidko, and R.A. van Santen J. Phys. Chem. C 111 2007 2643 2655
22. H.A. Aleksandrov, and G.N. Vayssilov Catal. Today 152 2010 78 87
23. G. Kresse, and J. Hafner Phys. Rev. B 48 1993 13115 13118
24. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251 14269
25. G. Kresse, and J. Furthmüller J. Comp. Mater. Sci. 6 1996 15 50
26. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169 11186
27. J.P. Perdew, A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pedersen, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671 6687
28. J.P. Perdew, and Y. Wang Phys. Rev.B 45 1992 13244 13249
29. P.E. Blöchl Phys. Rev. B 50 1994 17953 17979
30. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758 1775
31. A. Heyden, B. Peters, A.T. Bell, and F.J. Keil J. Phys. Chem. B 109 2005 1857 1873
32. S. Grimme J. Comput. Chem. 27 2006 1787 1799
33. J.G. Kirkwood J. Chem. Phys. 3 1935 300 313
34. J.P. Ryckaert, G. Ciccotti, and H.J.C. Bredesen J. Comput. Phys. 23 1977 327 341
35. E.A. Carter, G. Ciccotti, J.T. Hynes, and R. Kapral Chem. Phys. Lett. 156 1989 472 477
36. T. Bučko, L. Benco, J. Hafner, and J.G. Ángyán J. Catal. 250 2007 171 183
37. M.P. Allen, and D.J. Tildesley Computer Simulations of Liquids 1987 Oxford Science Publications, Clarendon Oxford, UK
38. H.C. Anderson J. Chem. Phys. 72 1980 2384 2393
39. L. Benco, T. Bucko, and J. Hafner J. Phys. Chem. C 113 2009 18807 18816
40. L. Benco, T. Bucko, J. Hafner, and H. Toulhoat J. Phys. Chem. B 109 2005 20361 20369
41. T. Demuth, J. Hafner, L. Benco, and H. Toulhoat J. Phys. Chem. B 104 2000 4593 4607
42. T. Takaishi, M. Kato, and K. Itabashi Zeolites 15 1995 21 32
43. W. Löwenstein Am. Miner. 39 1954 92 96
44. M. Kato, K. Itabashi, A. Matsumoto, and K. Tsutsumi J. Phys. Chem. B 107 2003 1788 1797
45. J.D. Cox, and G. Pichler Thermochemistry of Organic and Organometallic Compounds 1970 Academic Press New York
46. H. Eyring J. Chem. Phys. 3 1935 107 115
47. M.H. Evans, and M. Polanyi Trans. Faraday. Soc. 31 1935 875 893
48. T.J. Frankcombe, and G.J. Kroes Phys. Rev. B 73 2006 174301/1-9
49. C. Wolverton, and V. Ozolins Phys. Rev. B 75 2007 064101/1-15