Chemical reactivity indices as a tool for understanding the support-effect in supported metal oxide catalysts

Journal of Physical Chemistry C

Volumn 113, Issue 46, 2009, Pages 19905-19912

  Fievez, Tim ^a   Weckhuysen, Bert M ^b   Geerlings, Paul ^a   Proft, Frank De ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; ELECTROSTATIC POTENTIALS; FOLLOW CURRENTS; IONICITIES; METHANOL OXIDATION; OXIDATION OF METHANOL; OXYGEN ATOM; REACTION MECHANISM; SIMPLE MODEL; SUPPORT STRUCTURES; SUPPORTED METAL OXIDE CATALYSTS; SUPPORTED VANADIUM OXIDES; TIO; VANADIUM OXIDES;

CATALYSIS; CATALYSTS; CHEMICAL BONDS; METALLIC COMPOUNDS; METHANOL; OXIDATION; OXIDES; OXYGEN; SILICON COMPOUNDS; VANADIUM; VANADIUM ALLOYS; VANADIUM COMPOUNDS;

CHEMICAL REACTIVITY;

EID: 72149090408     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp903913m     Document Type: Article

References (43)

1. Banares, M. A.; Wachs, I. E. J. Raman Spectrosc. 2002, 33, 359.
2. Weckhuysen, B. M.; Keller, D. E. Catal. Today 2003, 78, 25.
3. Deo, G.; Wachs, I. E.; Haber, J. Crit. Rev. Surf. Chem. 1994, 4, 141.
4. Deo, G.; Wachs, I. E. J. Catal. 1994, 146, 323.
5. Weckhuysen, B. M.; Jehng, J. M.; Wachs, I. E. J. Phys. Chem. B 2000, 104, 7382.
6. Gao, X.; Wachs, I. E. Top. Catal. 2002, 18, 243-250.
7. Keller, D. E.; Airaksinen, S. M. K.; Krause, A. O. I.; Weckhuysen, B. M.; Koningsberger, D. C. J. Am. Chem. Soc. 2007, 129, 3189.
8. Boulet, P.; Baiker, A; Chermette, H; Gilardoni, F.; Volta, J. C.; Weber, J. J. Phys. Chem. B 2002, 106, 9659.
9. Khaliullin, R. Z.; Bell, A. T. J. Phys. Chem. B 2002, 106, 7832.
10. Döbler, J.; Pritzsche, M.; Sauer, J. J. Am. Chem. Soc. 2005, 127, 10861.
11. Burcham, L. J.; Baldani, M.; Wachs, I. E. J. Catal. 2001, 203, 104.
12. Goodrow, A.; Bell, A. T. J. Phys. Chem. C 2007, 111, 14753.
13. Goodrow, A.; Bell, A. T. J. Phys. Chem. C 2008, 112, 13204.
14. Burcham, L. J.; Wachs, I. E. Catal. Today 1999, 49, 467.
15. Chemical Reactivity And Reaction Paths; Klopman, G., Ed.; Wiley- Interscience: New York, 1974; p 59.
16. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
17. Geerlings, P.; de Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
18. Chermette, H. J. Comput. Chem. 1999, 20, 29.
19. Molecular Electrostatic Potentials: Concepts and Applications; Murray, J., Sen, K., Eds.; Elsevier: Amsterdam, 1996.
20. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801-3807.
21. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
22. Pearson, R. G. Hard and Soft Acids and Bases; Dowden Hutchinson & Ross: Stroudenbury, PA, 1973.
23. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049-4050.
24. Fukui, K. Science 1987, 218, 747.
25. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723- 6726.
26. Geerlings, P.; de Proft, F.; Langenaeker, W. Adv. Quantum Chem. 1999, 33, 303.
27. Geerlings, P.; de Proft, F. Int. J. Quantum Chem. 2000, 80, 227.
28. Brenneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
29. Frisch, M. J. Gaussian 03, revision D0.01; Gaussian, Inc.: Wallingford, CT, 2004.
30. Krishnan, R.; Frisch, M. J.; Pople, J. A. J. Chem. Phys. 1980, 72, 4244.
31. Dolg, M.; Wedig, U.; Stoll, H; Preuss, H. J. Chem. Phys. 1987, 86, 866.
32. Andrae, D; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
33. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
34. Gijzeman, O. L. J.; van Lingen, J. N. J.; van Lenthe, J. H.; Tinnemans, S. J.; Keller, D. E.; Weckhuysen, B. M. Chem. Phys. Lett. 2004, 397, 277.
35. Keller, D. E.; de Groot, F. M. F.; Koningsberger, D. C.; Weckhuysen, B. M. J. Phys. Chem. B 2005, 109, 10223.
36. Keller, D. E.; Koningsberger, D. C.; Weckhuysen, B. M. J. Phys. Chem. B 2006, 110, 14313.
37. Bronkema, J. L.; Bell, A. T. J. Phys. Chem. C 2007, 111, 420.
38. Bronkema, J. L.; Leo, D.; Bell, A. T. J. Phys. Chem. C 2007, 111, 14530.
39. Geerlings, P.; Tariel, N.; Botrel, A.; Lissilllour, R; Mortier, W. J. J. Phys. Chem. 1984, 88, 5752.
40. Langenaeker, W.; Coussement, N.; de Proft, F.; Geerlings, P. J. Phys. Chem. 1994, 98, 3010.
41. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
42. Wiberg, K. A. Tetrahedron 1968, 24, 1083.
43. Ayers, P. W.; Anderson, J. S. M.; Rodriguez, J. I.; Jawed, Z. Phys. Chem. Chem. Phys. 2005, 7, 1918.