Structural defects in W-doped TiO2 (101) anatase surface: Density functional study

Journal of Physical Chemistry C

Volumn 115, Issue 34, 2011, Pages 16970-16976

  Márquez, Antonio M ^a   Plata, José J ^a   Ortega, Yanaris ^a   Fdez Sanz, Javier ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANATASE SURFACES; CHARGE ANALYSIS; CLOSE PROXIMITY; COMPARATIVE ANALYSIS; DENSITY OF STATE; DENSITY-FUNCTIONAL STUDY; DOPING PROCESS; ELECTRONIC REDISTRIBUTION; ENERGETIC COSTS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; IMPURITY ATOMS; MOLECULAR DYNAMICS CALCULATION; NANOSTRUCTURED OXIDES; OXYGEN ATOM; SIMULTANEOUS FORMATION; SLAB MODEL; STRUCTURAL DEFECT; STRUCTURAL DISTORTIONS; SYSTEM STABILIZATION; TIO; VACANT SITES;

ATOMS; CALCULATIONS; CRYSTAL DEFECTS; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; POSITIVE IONS; STABILIZATION; TITANIUM DIOXIDE;

SURFACE DEFECTS;

EID: 80052155532     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp203223f     Document Type: Article

References (45)

1. Henrich, V.; Cox, P. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, U.K., 1994.
2. Linsebigler, A. L.; Lu, G.; Yates, J. T. Chem. Rev. 1995, 95, 735
3. Henry, C. R. Surf. Sci. Rep 1998, 31, 231
4. Carp, O.; Huisman, C. L.; Reller, A. Prog. Solid State Chem. 2004, 32, 33
5. Diebold, U. Surf. Sci. Rep 2003, 48, 53
6. Thompson, T. L.; Yates, J. T. Chem. Rev. 2006, 106, 4428
7. Pang, C. L.; Lindsay, R.; Thornton, G. Chem. Soc. Rev. 2008, 37, 2328
8. Diebold, U.; Li, S.-C.; Schmid, M. Annu. Rev. Phys. Chem. 2010, 61, 129
9. Diebold, U. Nat. Chem. 2011, 3, 271
10. Fujishima, A.; Zhang, X.; Tryk, D. A. Surf. Sci. Rep. 2008, 63, 515
11. Fernández-García, M.; Rodriguez, J. A. Metal Oxide Nanoparticles. In Nanomaterials: Inorganic and Bioinorganic Perspectives; Lukehart, C. M.,; Scott, R. A., Eds.; Wiley-Blackwell: West Sussex, U.K., 2008.
12. Lazzeri, M.; Vittadini, A.; Selloni, A. Phys. Rev. B 2001, 63, 155409
13. Janisch, R.; Gopal, P.; Spaldin, N. A. J. Phys.: Condens. Mater. 2005, 17, R657-R689
14. Di Valentin, C.; Diebold, U.; Selloni, A. Chem. Phys. 2007, 339, vii-viii
15. Kim, D. S.; Yang, J.-H.; Balaji, S.; Cho, H.-J.; Kim, M.-K.; Kang, D.-U.; Djaoued, Y.; Kwon, Y.-U. CrystEngComm 2009, 11, 1621
16. Tian, H.; Ma, J.; Li, K.; Li, J. Mater. Chem. Phys. 2008, 112, 47
17. Kubacka, A.; Colón, G.; Fernández-García, M. Catal. Today 2009, 143, 286
18. Fernández-García, M.; Martínez-Arias, A.; Fuerte, A.; Conesa, J. C. J. Phys. Chem. B 2005, 109, 6075
19. Kim, H. Y.; Lee, H. M.; Pala, R. G. S.; Shapovalov, V.; Metiu, H. J. Phys. Chem. C 2008, 112, 12398
20. Aryanpour, M.; Hoffmann, R.; DiSalvo, F. J. Chem. Mater. 2009, 21, 1627
21. Kamisaka, H.; Suenaga, T.; Nakamura, H.; Yamashita, K. J. Phys. Chem. C 2010, 114, 12777
22. Long, R.; English, N. J. Appl. Phys. Lett. 2009, 94, 132102
23. Long, R.; English, N. J. Chem. Mater. 2010, 22, 1616
24. Jiang, C. Z.; Dou, Y. L. Adv. Mater. Res. 2011, 239-242, 2671
25. Xu, M.; Gao., Y.; Martínez Moreno, E.; Kunst, E.; Muhler, M.; Wang, Y.; Idriss, H.; Wöll, C. Phys. Rev. Lett. 2011, 106, 138302
26. Kresse, G; Hafner, J. Phys. Rev. B 1993, 47, 558
27. Kresse, G; Furthmuller, J. Phys. Rev. B 1996, 54, 11169
28. Kresse, G; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15
29. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
30. Blöch, P. E. Phys. Rev. B 1994, 50, 17953
31. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
32. Harris, J. Phys. Rev. B 1985, 31, 1770
33. Ortega, Y.; Cruz, N.; Menéndez-Proupin, E.; Graciani, J.; Fdez.-Sanz, J. Phys. Chem. Chem. Phys. 2011, 13, 11340
34. Burdett, J. K.; Hughbanks, T.; Miller, G. J., Jr.; Richardson, J. W.; Smith, J. V. J. Am. Chem. Soc. 1987, 109, 3639
35. Nosé, S. Mol. Phys. 1984, 52, 255
36. Nosé, S. J. Chem. Phys. 1984, 81, 511
37. Postnikov, A. In Computational Materials Science; Catlow, R.,; Kotomin, E., Eds.; NATO Science Series, IOS Press: Amsterdam, 2003; p 162.
38. Coblentz Society, Inc. Evaluated Infrared Reference Spectra. In NIST Chemistry WebBook; Linstrom, P.J.,; Mallard, W.G., Eds.; NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD. http://webbook.nist.gov (accessed May 21, 2011).
39. Koch, W.; Holthausen, M. C. A Chemist Guide to Density Functional Theory; Wiley: Weinheim, Germany, 2002.
40. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982
41. Heyd, J.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 224106
42. Graciani, J.; Márquez, A. M.; Plata, J. J.; Ortega, Y.; Cruz, N. C.; Meyer, A.; Zicovich-Wilson, C. M.; Fdez.-Sanz, J. J. Chem. Theory Comput. 2011, 7, 56
43. Wang., F.; di Valenti, C.; Pacchioni, G. J. Phys. Chem. C 2011, 115, 8345
44. Calzado, C. J.; Hernández, N. C.; Sanz, J. F. Phys. Rev. B 2008, 77, 045118
45. Finazzi, E.; di Valentin, C.; Pacchioni, G.; Selloni, A. J. Chem. Phys. 2008, 129, 154113