First-principles studies of vanadia-titania catalysts: Beyond the monolayer

Journal of Physical Chemistry B

Volumn 109, Issue 46, 2005, Pages 21766-21771

  Vittadini, Andrea ^a   Casarin, Maurizio ^b   Sambi, Mauro ^b   Selloni, Annabella ^c  

^a CNR   (Italy)

^b UNIVERSITY OF PADOVA   (Italy)

^c PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANATASE SURFACES; SCATTERING SIMULATIONS;

CATALYSTS; LOW ENERGY ELECTRON DIFFRACTION; MOLECULAR BEAM EPITAXY; MONOLAYERS; OXIDATION; PROBABILITY DENSITY FUNCTION; STOICHIOMETRY; THIN FILMS; TITANIUM COMPOUNDS; X RAY PHOTOELECTRON SPECTROSCOPY;

VANADIUM COMPOUNDS;

EID: 28944450152     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0536910     Document Type: Article

References (46)

1. Busca, G.; Lietti, L.; Ramis, G.; Berti, F. Appl. Catal, B: Environ. 1998, 18, 1.
2. Bond, G. C. Appl. Catal., A: Gen. 1997, 157, 91.
3. Keller, D. E.; Weckhuysen, B. M. Catal. Today 2003, 2811, 1.
4. Grzybowska-Świerkosz, B. Appl. Catal., A: Gen. 1997, 157, 263.
5. Khaliullin, R. Z.; Bell, A. T. J. Phys. Chem. B 2002, 106, 7832.
6. Nielsen, U. G.; Topsoe, N.-Y.; Brorson, M.; Skibsted, J.; Jakobson, H. J. J. Am. Chem. Soc. 2004, 126, 4926.
7. Izumi, Y.; Kiyotaki, F.; Yoshitake, H.; Aika, K.; Sugihara, T.; Tatsumi, T.; Tanizawa, Y.; Shido, T.; Iwasawa, Y. Chem. Commun. 2002, 2402.
8. Centi, G.; Giamello, E.; Pinelli, D.; Trifirò, F. J. Catal. 1991, 130, 220.
9. Andersson, S. L. T. Catal. Lett. 1991, 130, 351.
10. Vejux, A.; Courtine, P. J. Solid State Chem. 1978, 23, 93.
11. Sayle, D. C.; Catlow, C. R. A.; Perrin, M. A.; Nortier, P. J. Phys. Chem. 1996, 100, 8940.
12. Vittadini, A.; Selloni, A. J. Phys. Chem. B 2004, 108, 7337.
13. Devriendt, K.; Poelman, H.; Fiermans, L. Surf. Inter. Anal. 2000, 29, 139.
14. Silversmit, G.; Poelman, H.; Depla, D.; Barren, N.; Marin, G. B.; De Gryse, R. Surf. Sci. 2005, 584, 179.
15. Gao, W.; Wang, C. M.; Wang, H. Q.; Henrich, V. E.; Altaian, E. I. Surf. Sci. 2004, 559, 201.
16. Rodella, C. B.; Mastelaro, V. R. J. Phys. Chem. Solids 2003, 64, 833.
17. Vittadini, A.; Selloni, A.; Casarin, M. J. Phys. Chem. B 2005, 109, 1652.
18. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
19. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
20. Zhu, M. J.; Bylander, D. M.; Kleinman, L. Phys. Rev. B 1989, 39, 13504.
21. Baroni, S.; dal Corso, A.; de Gironcoli, S.; Giannozzi, P.; Cavazzoni, C.; Ballabio, G.; Scandolo, S.; Chiarotti, G.; Pocher, P.; Pasquarello, A.; Laasonen, K.; Trave, A.; Car, R.; Marzari, N.; Kokalj, A. http://www.pwscf.org/.
22. Lazzeri, M.; Vittadini, A.; Selloni, A. Phys. Rev. B 2001, 63, 155409.
23. Mcwhan, D. B.; Marezio, M.; Remeilka, J. P.; Demier, P. D. Phys. Rev. B 1974, 10, 490.
24. Enjalbert, E.; Galy, J. Acta Crystallogr. 1986, C42, 1467.
25. Kresse, G.; Surnev, S.; Ramsey, M. G.; Netzer, F. P. Surf. Sci. 2001, 492, 329.
26. deLeon, J. M.; Rehr, J. J.; Natoli, C. R.; Fadley, C. S.; Osterwalder, J. Phys. Rev. B 1989, 39, 5632.
27. Friedman, D. J.; Fadley, C. S. J. Electron Spectrosc. Relat. Phenom. 1990, 51, 689.
28. Tanuma, C.; Powell, C. J.; Penn, D. R. Surf. Interface Anal. 1993, 20, 77.
29. Pendry, J. B. Law Energy Electron Diffraction; Academic Press: London, U.K., 1974.
30. The ADM model proposed in ref 27 is here adopted for the (1 × 4) reconstruction.
31. Lazzeri, M.; Selloni, A. Phys. Rev. Lett. 2001, 87, 266105.
32. 2-(001) surface.
33. Reuter, K.; Scheffler, M. Phys. Rev. B 2003, 68, 045407.
34. 31
35. Kresse, G.; Surnev, S.; Schoiswohl, J.; Netzer, F. P. Surf. Sci. 2004, 555, 118.
36. Stull, D. R.; Prophet, H. JANAF Thermochemical Tables, 2nd ed.; U.S. National Bureau of Standards: Washington, DC, 1971.
37. Ganduglia-Pirovano, M. V.; Sauer, J. J. Phys. Chem. B 2005, 109, 374.
38. Haber, J.; Kozlowska, A.; Kozlowski, R. J. Catal. 1986, 102, 52.
39. Simulations for thinner oxidized films did not yield a satisfactory agreement with the experiment.
40. 10 observed a weak overall diffraction, ascribed to an imperfect crystalline character of both the mineral substrate and the vanadium oxide layer, and to damping by the random contamination.
41. Schindler, M.; Hawthorne, F. C.; Baur, W. H. Chem. Mater. 2000, 12, 1248.
42. 39.
43. Calatayud, M.; Minot, C. J. Phys. Chem. B 2005, 108, 15679.
44. Grzybowska-Świerkosz, B. Top. Catal. 2000, 11/12, 23.
45. Haber, J.; Turek, W. J. Catal. 2000, 190, 320.
46. Haber, J.; Witko, M. J. Catal. 2003, 216, 416.