Adsorption of propane, isopropyl, and hydrogen on cluster models of the M1 phase of Mo-V-Te-Nb-O mixed metal oxide catalyst

Journal of Physical Chemistry C

Volumn 114, Issue 10, 2010, Pages 4544-4549

  Govindasamy, Agalya ^a   Muthukumar, Kaliappan ^a   Yu, Junjun ^a   Xu, Ye ^b   Guliants, Vadim V ^a  

^a UNIVERSITY OF CINCINNATI   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ACTIVE SITE; ADSORPTION ENERGIES; BOND SCISSIONS; BRIDGING OXYGEN; CLUSTER MODELS; H ADSORPTION; H-ABSTRACTION; M1-PHASE; MIXED METAL OXIDE CATALYST; PROPANE AMMOXIDATION; REACTION ENERGY; SURFACE OXYGEN;

ABSTRACTING; ADSORPTION; CATALYSTS; DENSITY FUNCTIONAL THEORY; METALLIC COMPOUNDS; MOLYBDENUM; MOLYBDENUM OXIDE; NIOBIUM OXIDE; OXYGEN; SURFACE CHEMISTRY; TELLURIUM COMPOUNDS;

PROPANE;

EID: 77949427333     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp910382x     Document Type: Article

References (47)

1. Bartholomew, C. H.; Farrauto, R. J. Fundamentals of Industrial Catalytic Processes, 2nd ed.; Wiley-AIChE: Weinheim, 2005.
2. Thomas, J. M.; Thomas, W. J. Principles and Practice of Heterogeneous Catalysis, 2nd ed.; Wiley-VCH: Weinheim, 1997.
3. Gates, B. C. Catalytic Chemistry; Wiley: New York, 1992.
4. Grasselli, R. K. Top. Catal. 2002, 21, 79.
5. Shiju, N. R.; Guliants, V. V. Appl. Catal., A 2009, 356, 1.
6. Guliants, V. V.; Brongersma, H. H.; Knoester, A.; Gaffney, A. M.; Han, S. Top. Catal. 2006, 38, 41.
7. Shiju, N. R.; Rondinone, A. J.; Mullins, D. R.; Schwartz, V.; Overbury, S. H.; Guliants, V. V. Chem. Mater. 2008, 20, 6611.
8. Kubo, J.; Watannabe, N.; Ueda, W. Chem. Eng. Sci. 2008, 63, 1648.
9. Kum, S. S.; Jo, B. Y.; Moon, S. H. Appl. Catal., A 2009, 365, 79.
10. Yi, X. D.; Sun, X. D.; Zhang, X. B.; Huang, C. J.; Weng, W. Z.; Wan, H. L. Cat. Commun. 2009, 10, 1591.
11. Grasselli, R. K.; Buttrey, D. J.; DeSanto, P.; Burrington, J. D.; Lugmair, C. G.; Volpe, A. F.; Weingand, T. Catal. Today 2004, 91-92, 251.
12. Korovchenko, P.; Shiju, N. R.; Dozier, A. K.; Graham, U. M.; Guerrero-Perez, M. O.; Guliants, V. V. Top. Catal. 2008, 50, 43.
13. Shiju, N. R.; Liang, X. H.; Weimer, A. W.; Liang, C. D.; Dai, S.; Guliants, V. V. J. Am. Chem. Soc. 2008, 130, 5850.
14. DeSanto, P.; Buttrey, D. J.; Grasselli, R. K.; Lugmair, C. G.; Volpe, A. F.; Toby, B. H.; Vogt, T. Z. Kristallogr. 2004, 219, 152.
15. DeSanto, P.; Buttrey, D. J.; Grasselli, R. K.; Lugmair, C. G.; Volpe, A. F.; Togy, B. H.; Vogt, T. Top. Catal. 2003, 23, 23.
16. Shiju, N. R.; Guliants, V. V.; Overbury, S. H.; Rondinone, A. J. ChemSusChem 2008, 1, 519.
17. Grasselli, R. K.; Burrington, J. D.; Buttrey, D. J.; DeSanto, P.; Lugmair, C. G.; Volpe, A. F.; Weingand, T. Top. Catal. 2003, 23, 5.
18. Pyrz, W. D.; Blom, D. A.; Vogt, T.; Buttrey, D. J. Angew. Chem., Int. Ed. 2008, 47, 2788.
19. Grasselli, R. K. Catal. Today 2005, 99, 23.
20. Oliver, J. M.; Nieto, J. M. L.; Botella, P. Catal. Today 2004, 96, 241.
21. Shiju, N. R.; Kale, R. R.; Iyer, S. S.; Guliants, V. V. J. Phys. Chem. C 2007, 111, 18001.
22. Guliants, V. V.; Bhandari, R.; Brongersma, H. H.; Knoester, A.; Gaffney, A. M.; Han, S. J. Phys. Chem. B 2005, 109, 10234.
23. Guliants, V. V.; Bhandari, R.; Swaminathan, B.; Vasudevan, V. K.; Brongersma, H. H.; Knoester, A.; Gaffney, A. M.; Han, S. J. Phys. Chem. B 2005, 109, 24046.
24. Grasselli, R. K.; Buttrey, D. J.; Burrington, J. D.; Andersson, A.; Holmberg, J.; Ueda, W.; Kubo, J.; Lugmair, C. G.; Volpe, A. F. Top. Catal. 2006, 38, 7.
25. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
26. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558.
27. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
29. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
30. Goddard, W. A.; Chenoweth, K.; Pudar, S.; Van Duin, A. C. T.; Cheng, M.-J. Top. Catal. 2008, 50, 2.
31. Bader, R. F. W. Atoms in Molecules - A Quantum Theory; Oxford University Press: Oxford, 1990.
32. Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, 36, 354.
33. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207.
34. Heyd, J.; Scuseria, G. E. J. Chem. Phys. 2004, 121, 1187.
35. Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Angyan, J. G. J. Chem. Phys. 2006, 124.
36. McWhan, D. B.; Marezio, M.; Remeika, J. P.; Dernier, P. D. Phys. Rev. B 1974, 10, 490.
37. Bachmann, H. G.; Ahmed, F. R.; Barnes, W. H. Z. Kristallogr. 1961, 115, 110.
38. Fu, H.; Liu, Z.-P.; Li, Z.-H.; Wang, W.-N.; Fan, K.-N. J. Am. Chem. Soc. 2006, 128, 11114.
39. Cheng, M. J.; Chenoweth, K.; Oxgaard, J.; van Duin, A.; Goddard, W. A. J. Phys. Chem. C 2007, 111, 5115.
40. Svelle, S.; Tuma, C.; Rozanska, X.; Kerber, T.; Sauer, J. J. Am. Chem. Soc. 2008, 131, 816.
41. Kamper, A.; Auroux, A.; Baerns, M. Phys. Chem. Chem. Phys. 2000, 2, 1069.
42. Sauer, J.; Dobler, J. Dalton Trans. 2004, 19, 3116.
43. Hay, P. J.; Martin, R. L.; Uddin, J.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 034712.
44. Petit, L.; Svane, A.; Szotek, Z.; Temmerman, W. M. Phys. Rev. B 2005, 72, 205118.
45. Rozanska, X.; Fortrie, R.; Sauer, J. J. Phys. Chem. C 2007, 111, 6041.
46. Rozanska, X.; Sauer, J. J. Phys. Chem. A 2009, 113, 11586.
47. Redfern, P. C.; Zapol, P.; Sternberg, M.; Adiga, S. P.; Zygmunt, S. A.; Curtiss, L. A. J. Phys. Chem. B 2006, 110, 8363.