A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania, and zirconia

Journal of Physical Chemistry B

Volumn 106, Issue 32, 2002, Pages 7832-7838

  Khaliullin, Rustam Z ^a   Bell, Alexis T ^a  

^a University of California   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

VIBRATIONAL FREQUENCIES;

ACTIVATION ENERGY; ADSORPTION; DIMERS; FORMALDEHYDE; OXIDATION; PROBABILITY DENSITY FUNCTION; SILICA; ZIRCONIA;

METHANOL;

EID: 0037102241     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014695h     Document Type: Article

References (66)

1. Deo, G.; Wachs, I.E. J. Catal. 1994, 146, 323.
2. Sun, Q.; Jehng, J.M.; Hu, H.H.; Herman, R.G.; Wachs, I.E.; Klier, K.J. J. Catal. 1997, 165, 91.
3. Irusta, S.; Cornaglia, L.M.; Miro, I.I.; Lombardo, E.A. J. Catal. 1995, 156, 167.
4. Kim, D.S.; Tatibouet, J.A.; Wachs, I.E. J. Catal. 1992, 136, 209.
5. Deo, G.; Wachs, I.E.; Haber, J. Crit. Rev. Surf. Chem. 1994, 40, 1.
6. Jehng, J.-M.; Hu, H.; Gao, X.; Wachs, I.E. Catal. Today 1996, 28, 335.
7. Wachs, I.E.; Deo, G.; Juskelis, M.V.; Weckhuysen, B.M. In Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis; Froment, G.F., Waugh, K.C.,Eds.; Elsevier: Amsterdam, 1997; p 305.
8. Wachs, I.E. In Catalysis; Spivey, J.J., Ed.; The Royal Society of Chemistry: Cambridge, U.K., 1997; Vol. 13, p 37.
9. Burcham, L.J.; Wachs, I.E. Catal. Today 1999, 49, 467.
10. Holstein, W.; Machiels, C. J. Catal. 1996, 162, 118.
11. Santacesaria, E.; Morbidelli, M.; Carra, S. Chem. Eng. Sci. 1981, 36, 909.
12. Jim, P.; Tichy, J.; Wichterlova, B. Collect. Czech. Chem. Commun. 1966, 31, 674.
13. Mann, R.S.; Dosi, M.K. J. Catal. 1973, 28, 282.
14. Chowdhry, U.; Ferretti, A.; Firment, L.E.; Machiels, C.J.; Ohuchi, F.; Sleight, A.W.; Staley, R.H. Appl. Surf. Sci. 1984, 19, 360.
15. Machiels, C.J. In Catalysis Under Transient Conditions; Bell, A.T., Hegedus, L.L., Eds.; ACS Symposium Series, American Chemical Society: Washington, DC, 1982; Vol. 178, p 239.
16. Santacesaria, E.; Morbidelli, N.; Carra, S. Chem. Eng. Sci. 1981, 36, 909.
17. Farneth, W.E.; Staley, R.H.; Sleight, A.W. J. Am. Chem. Soc. 1986, 108, 2327.
18. Edwards, J.; Nicolaidis, J.; Cutlip, M.B.; Bennett, C.O. J. Catal. 1977, 50, 24.
19. Allison, J.N.; Goddard, W.A. J. Catal. 1985, 92, 127.
20. Goddard, W.A. Science 1985, 227, 917.
21. Niwa, M.; Mizutani, M.; Takahashi, M.; Murakami, Y. J. Catal. 1981, 70, 14.
22. Weber, R.S. J. Phys. Chem. 1994, 98, 2999.
23. Iler, R.K. The Chemistry of Silica; Wiley: New York, 1979.
24. Brinker, C.J.; Scherer, G.W. Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing; Academic Press: New York, 1990.
25. The Colloid Chemistry of Silica; Bergna, H.E., Ed.; Advances in Chemistry Series 234; American Chemical Society: Washington, DC, 1994.
26. Kinney, D.R.; Chuang, I.-S.; Maciel, G.E. J. Am. Chem. Soc. 1993, 115, 6786.
27. Sindorf, D.W.; Maciel, G.E. J. Am. Chem. Soc. 1983, 105, 1487.
28. Sindorf, D.W.; Maciel, G.E. J. Phys. Chem. 1982, 86, 5208.
29. Morrow, B.A.; Gay, I.D. J. Phys. Chem. 1988, 92, 5569.
30. Chuang, I.-S.; Maciel, G.E. J. Phys. Chem. B 1997, 101, 3052.
31. Chuang, I.-S.; Kinney, D.R.; Bronnimann, C.E.; Zeigler, R.C.; Maciel, G.E. J. Phys. Chem. 1992, 96, 4027.
32. Mortensen, J.J.; Parrinello, M. J. Phys. Chem. B 2000, 104, 2901.
33. Grant, F.A. Rev. Modern Phys. 1959, 31, 646.
34. Jackson, P.; Parfitt, G.D. Trans. Faraday Soc. 1971, 67, 2469.
35. Jones, P.; Hockey, J.A. Trans. Faraday Soc. 1971, 67, 2679.
36. Henrich, V.E. Prog. Surf. Sci. 1983, 14, 175.
37. Lobanov, V.V.; Nesterenko, A.M.; Gorlov, Yu.I. Khim., Fiz. Tekhnol. Poverkhn. 1997, 2, 3.
38. Haase, F.; Sauer, J. J. Am. Chem. Soc. 1998, 120, 13503.
39. Redfern, S.E.; Grimes, R.W.; Rawlings, R.D. J. Mater. Chem. 2001, 11, 449.
40. Lindan, P.J.D.; Muscat, J.; Bates, S.; Harrison, N.M.; Gillan, M. Faraday Discuss. 1997, 106, 135.
41. Keen, D.A.; Dove, M.T. Mineral. Magn. 2000, 64, 447.
42. Petkov, V.; Holzhuter, G.; Troge, U.; Gerber, Th.; Himmel, B. J. Non-Cryst. Solids 1998, 231, 17.
43. Winterer, M. J. Appl. Phys. 2000, 88, 5635.
44. Parr, R.G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1989.
45. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
46. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
47. Hay, P.J.; Wadt, W.R. J. Phys. Chem. 1985, 82, 299.
48. Jaguar 4.1, Schrodinger, Inc.: Portland, OR, 2000.
49. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
50. McQuarrie, D.A. Statistical Mechanics; HarperCollins Publisher Inc.: New York, 1973.
51. Hill, T.L. Statistical Thermodynamics; Dover Publications Inc.: New York, 1986.
52. Feher, F.J.; Walzer, J.F. Inorg. Chem. 1991, 30, 1689.
53. Rulkens, R.; Male, J.L.; Terry, K.W.; Olthof, B.; Khodakov, A.; Bell, A.T.; Iglesia, E.; Tilley, T.D. Chem. Mater. 1999, 11, 2966.
54. Takenaka, S.; Tanaka, T.; Yamazaki, T.; Funabiki, T.; Yoshida, S. J. Phys. Chem. B 1997, 101, 9035.
55. Kozlowski, R.; Pettifer, R.F.; Thomas, J.M. J. Phys. Chem. 1983, 87, 5176.
56. Scott, A.P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
57. Khodakov, A.; Olthof, B.; Bell, A.T.; Iglesia, E. J. Catal. 1999 181, 205.
58. Gao, X.; Bare, S.R.; Weckhuysen, B.M.; Wachs, I.E. J. Phys. Chem. B 1998, 102, 10842.
59. Olthof, B.; Khodakov, A.; Bell, A.T.; Iglesia, E. J. Phys. Chem. B 2000, 104, 1516.
60. rffrt (60) Burcham, L.J.; Deo, G.; Gao, X.; Wachs, I.E. Top. Catal. 2000, 11/12, 85.
61. Wachs, I.E.; Deo, G.; Weckhuysen, B.M.; Andreini, A.; Vuurman, M.A.; Boer, M. de; Amiridis, M.D. J. Catal. 1996, 161, 211.
62. Burcham, L.J.; Briand, L.E.; Wachs, I.E. Langmuir 2001, 17, 6164.
63. Truong, T.N.; Duncan, W.T.; Bell, R.L. In Chemical Applications of Density-Functional Theory; Laird, B.B., Ross, R.B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996.
64. Ryder, J.A.; Chakraborty, A.K.; Bell, A.T. J. Phys. Chem. B 2000, 104, 6998.
65. Das, N.; Eckert, H.; Hu, H.; Wachs, I.E.; Walzer, J.F.; Feher, F.J. J. Phys. Chem. 1993, 97, 8240.
66. Ferreira, M.L.; Volpe, M. J. Mol. Catal. A: Chem. 2000, 164, 281.