Mechanism of selective ammoxidation of propene to acrylonitrile on bismuth molybdates from quantum mechanical calculations

Journal of Physical Chemistry C

Volumn 114, Issue 37, 2010, Pages 15678-15694

  Pudar, Sanja ^a   Oxgaard, Jonas ^a   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BISMUTH MOLYBDATES; CLUSTER MODELS; EXPERIMENTAL OBSERVATION; FACILE CONVERSION; FINAL STATE; H-ABSTRACTION; HYDROGEN ABSTRACTION; INDIRECT EFFECTS; NH GROUPS; OXIDATION STATE; QUANTUM-MECHANICAL CALCULATION; QUANTUM-MECHANICAL STUDY; RATE DETERMINING STEP; RE-OXIDATION; SELECTIVE AMMOXIDATION;

ABSTRACTING; BISMUTH; DENSITY FUNCTIONAL THEORY; HYDROGEN; MOLYBDENUM; PARTIAL PRESSURE; PROPYLENE; QUANTUM THEORY;

MOLYBDENUM OXIDE;

EID: 77956864086     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp103054x     Document Type: Article

References (38)

1. Grasselli, R. K. Top. Catal. 2002, 21, 79
2. Pudar, S.; Oxgaard, J.; Chenoweth, K.; van Duin, A.; Goddard, W. A. J. Phys. Chem. C 2007, 111, 16405
3. Burrington, J. D.; Grasselli, R. K. J. Catal. 1979, 59, 79
4. Swifth, H. E.; Bozik, J. E.; Ondrey, J. A. J. Catal. 1971, 21, 212
5. Massoth, F. E.; Scarpiello, D. J. J. Catal. 1971, 21, 225
6. Grzybowska, B; Haber, J.; Janas, J. J. Catal. 1977, 49, 150
7. Martir, W.; Lunsford, J. H. J. Am. Chem. Soc. 1981, 103, 3728
8. Burrington, J. D.; Kartisek, C. T.; Grasselli, R. K. J. Catal. 1983, 81, 489
9. Grasselli, R. K.; Burrington, J. D.; Buttrey, D. J.; De Santo, P., Jr.; Lugmair, C. G.; Volpe, A. F., Jr.; Weingand, T. Top. Catal 2003, 23 (1-4) 5
10. Callahan, J. L.; Grasselli, R. K.; Milberger, E. C.; Strecker, H. A. Ind. Eng. Chem. Prod. Res. Dev. 1970, 9, 134
11. Adams, C. R.; Jennings, T. J. Catal. 1963, 2, 63
12. Adams, C. R.; Jennings, T. J. Catal. 1964, 3, 549
13. Adams, C. R.; Voge, H. H.; Morgan, C. Z.; Armstrong, W. E. J. Catal. 1964, 3, 379
14. Dozono, T.; Thomas, D. W.; Wise, H. J. Chem. Soc., Faraday Trans. 1 1973, 69, 620
15. Burrington, J. D.; Kartisek, C. T.; Grasselli, R. K. J. Catal. 1980, 63, 235
16. Burrington, J. D.; Kartisek, C. T.; Grasselli, R. K. J. Catal. 1982, 75, 225
17. Burrington, J. D.; Kartisek, C. T.; Grasselli, R. K. J. Catal. 1983, 81, 489
18. Burrington, J. D.; Kartisek, C. T.; Grasselli, R. K. J. Catal. 1984, 87, 363
19. Grasselli, R. K.; Burrington, J. D. Ind. Eng. Chem. Prod. Res. Dev. 1984, 23, 393
20. Burrington, J. D.; Kartisek, C. T.; Grasselli, R. K. J. Catal. 1984, 87, 363
21. Jang, Y. H.; Goddard, W. A. J. Phys. Chem. B 2002, 106, 5997
22. Jang, Y. H.; Goddard, W. A. Top. Catal. 2001, 15, 273
23. Becke, A. D. Phys. Rev. A 1988, 38, 3098
24. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785
25. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299
26. Jaguar 6.5; Schrodinger, LLC: Portland, OR, 2005.
27. Kihlborg, L. Ark. Kemi 1963, 21, 357
28. Van den Elzen, A. F.; Rieck, G. G. Acta Crystallogr., Sect. B 1973, 29, 2433
29. Berkowitz, J.; Inghram, M. G.; Chupka, W. A. J. Chem. Phys. 1957, 26, 842
30. Fialko, E. F.; Kikhtenko, A. V.; Goncharov, V. B.; Zamazaev, K. I. J. Phys. Chem. A 1997, 101, 8607
31. Fialko, E. F.; Kikhtenko, A. V.; Goncharov, V. B. Organometallics 1998, 17, 25
32. Gu, G.; Xu, X.; Lu, X.; Wan, H. J. Am. Chem. Soc. 2005, 127, 3989
33. Gu, G.; Xu, X.; Lu, X.; Wan, H. J. Phys. Chem. B 2005, 109, 6416
34. Santiago, O.; Sole, A. J. Am. Chem. Soc. 2003, 125, 10641
35. Brazdil, J. F.; Suresh, D. D.; Grasselli, R. K. J. Catal. 1980, 66, 347
36. Allison, J. N.; Goddard, W. A. Active Sites on Molybdenum Surfaces, Mechanistic Considerations for Selective Oxidation and Ammoxidation of Propene; Grasselli, R. K.; Bradzil, J. F., Eds.; American Chemical Society: Washington, DC, 1985; Vol. 279, p 23.
37. From calculations not reported in this article. They will be published in a separate paper on ammonia activation.
38. Grasselli, R. K.; Burrington, J. D.; Brazdil, J. F. J. Chem. Soc., Faraday Discuss. 1981, 72, 203