Electronic and atomistic structures of clean and reduced ceria surfaces

Journal of Physical Chemistry B

Volumn 109, Issue 48, 2005, Pages 22860-22867

  Fabris, Stefane ^a   Vicario, Gianpaolo ^b   Balducci, Gabriele ^b   De Gironcoli, Stefano ^a   Baroni, Stefano ^a  

^a DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^b UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CERIUM COMPOUNDS; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; POSITIVE IONS; SPECTROSCOPIC ANALYSIS; SURFACE TREATMENT;

ENERGETICS; MICROSCOPIC MEASUREMENTS; VACANCIES;

OXYGEN;

EID: 29444460327     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0511698     Document Type: Article

References (52)

1. Catalysis by Ceria and Related Materials; Trovarelli, A., Ed.; Imperial College Press: London, 2002.
2. Deluga, G. A.; Salge, J. R.; Schmidt, L. D.; Verykios, X. E. Science 2004, 303, 993.
3. Otsuka, K.; Ushiyama, T.; Yamanaka, I. Chem. Lett. 1993, 9, 1517.
4. Trovarelli, A. Catal. Rev.-Sci. Eng. 1996, 38, 439.
5. Mullins, D. R.; Radulovic, P. V.; Overbury, S. H. Surf. Sci. 1999, 429, 186.
6. Fu, Q.; Saltsburg, H.; Flytzani-Stephanopoulos, M. Science 2003, 301, 935.
7. Eck, S.; Castellarin-Cudia, C.; Surnev, S.; Prince, K. C.; Ramsey, M. G.; Netzer, F. P. Surf. Sci. 2003, 536, 166.
8. Fukui, K.; Namai, Y.; Iwasawa, Y. Appl. Surf. Sci. 2002, 188, 252.
9. Namai, Y.; Fukui, K.; Iwasawa, Y. Catal. Today 2003, 85, 79.
10. Namai, Y.; Fukui, K.; Iwasawa, Y. J. Phys. Chem. B 2003, 107, 11666.
11. Nörenberg, H.; Briggs, G. A. D. Phys. Rev. Lett. 1997, 79, 4222.
12. Nörenberg, H.; Briggs, G. A. D. Surf. Sci. 1999, 435, 127.
13. Pfau, A.; Schierbaum, K. D. Surf. Sci. 1994, 321, 71.
14. Henderson, M. A.; Perkins, C. L.; Engelhard, M. H.; Thevuthasan, S.; Peden, C. H. F. Surf. Sci. 2003, 526, 1.
15. Mullins, D. R.; Overbury, S. H.; Huntley, D. R. Surf. Sci. 1998, 409, 307.
16. Gennard, S.; Corà, F.; Catlow, C. R. A. J. Phys. Chem. B 1999, 103, 10158.
17. Skorodumova, N. V.; Ahuja, R.; Simak, S. I.; Abrikosov, I. A.; Johansson, B.; Lundqvist, B. I. Phys. Rev. B 2001, 64, 115108.
18. Pickard, C.; Winkler, B.; Chen, R. K.; Payne, M. C.; Lee, M. H.; Lin, J. S.; White, J. A.; Milman, V.; Vanderbilt, D. Phys. Rev. Lett. 2000, 85, 5122.
19. Conesa, J. C. J. Phys. Chem. B 2003, 107, 8840.
20. Fabris, S.; de Gironcoli, S.; Baroni, S.; Vicario, G.; Balducci, G. Phys. Rev. B 2005, 71, 041102.
21. Sayle, T. X. T.; Parker, S. C.; Catlow, C. R. A. Surf. Sci. 1994, 316, 329.
22. Conesa, J. Surf. Sci. 1995, 339, 337.
23. Balducci, G.; Kaŝpar, J.; Fornasiero, P.; Graziani, M.; Islam, M. S. J. Phys. Chem. B 1998, 102, 557.
24. Vyas, S.; Grimes, R. W.; Gay, D. H.; Rohl, A. L. J. Chem. Soc., Faraday Trans. 1998, 94, 427.
25. Baudin, M.; Wójcik, M.; Hermansson, K. Surf. Sci. 2000, 468, 51.
26. Sayle, D. C.; Maicaneanu, S. A.; Watson, G. W. J. Am. Chem. Soc. 2002, 124, 11429.
27. Skorodumova, N. V.; Baudin, M.; Hermansson, K. Phys. Rev. B 2004, 69, 075401.
28. Yang, Z.; Woo, T. K.; Baudin, M.; Hermansson, K. J. Chem. Phys. 2004, 120, 7741.
29. Nolan, M.; Grigoleit, S.; Sayle, D.; Parker, S. C.; Watson, G. W. Surf. Sci. 2005, 576, 217.
30. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847.
31. Boys, S. F. Rev. Mod. Phys. 1960, 32, 253.
32. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
33. Baroni, S.; Dal Corso, A.; de Gironcoli, S.; Giannozzi, P. http://www.pwscf.org.
34. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
35. Esch, F.; Fabris, S.; Zhou, L.; Montini, T.; Africh, C.; Fornasiero, P.; Cornelli, G.; Rosei, R. Science 2005 309, 752.
36. Kresse, G.; Blaha, P.; Da Silva J. L. F.; Ganduglia-Pirovano, M. V. Submitted.
37. Fabris, S.; de Gironcoli, S.; Baroni, S.; Vicario, G.; Balducci, G. Submitted.
38. Cococcioni, M.; de Gironcoli, S. Phys. Rev. B 2005, 71, 035105.
39. Anisimov, V. I.; Kondakov, D. E.; Kozhevnikov, A. V.; Nekrasov, I. A.; Pchelkina, Z. V.; Aleen, J. W.; Mo, S.-K.; Kim, H. D.; Metcalf, P.; Suga, S.; Sekiyama, A.; Keller, G.; Leonov, I.; Ren, X.; Vollhardt, D. Phys. Rev. B2005, 71, 125119.
40. Pavarini, E.; Biermann, S.; Poteryaev, A.; Lichtenstein, A. I.; Georges, A.; Andersen, O. K. Phys. Rev. Lett. 2005, 92, 176403.
41. CRC Handbook of Chemistry and Physics; Lide, D. R. Ed.; CRC Press: Boca Raton, FL, 1993.
42. 2.
43. Mead, C. Rev. Mod. Phys. 1992, 64, 51.
44. Eyring, L. Handbook on the Physics and Chemistry of Rare Earths; Gschneider, K. A., Eyring, L., Eds.; North-Holland: Amsterdam, 1979; Vol. 3; Chapter 27.
45. Wyckoff, R. W. G.; Wollan, E. O. Acta Crystallogr. 1953, 6, 741.
46. Monckhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
47. Wuilloud, E.; Delley, B.; Schneider, W. D.; Baer, Y. Phys. Rev. Lett. 1984, 53, 202.
48. Vicario, G.; Balducci, G.; Fabris, S.; de Gironcoli, S.; Baroni, S. Unpublished.
49. Note that the binding energy of molecular oxygen is affected by well-known errors in DFT, both at the LDA and GGA levels (ref 49).
50. Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689.
51. Chiang, Y.-M.; Lavik, E. B.; Blom, D. A. NanoStructured Mater. 1997, 9, 663.
52. Kokalj, A. J. Mol Graphics Modell. 1999, 17, 176. Code available from http://www.xcrysden.org/.