Band-Gap states of TiO2(110): Major contribution from surface defects

Journal of Physical Chemistry Letters

Volumn 4, Issue 22, 2013, Pages 3839-3844

  Mao, Xinchun ^a   Lang, Xiufeng ^b   Wang, Zhiqiang ^a   Hao, Qunqing ^a   Wen, Bo ^b,c   Ren, Zefeng ^c   Dai, Dongxu ^a   Zhou, Chuanyao ^a   Liu, Li Min ^b   Yang, Xueming ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b BEIJING COMPUTATIONAL SCIENCE RESEARCH CENTER   (China)

^c PEKING UNIVERSITY   (China)

Author keywords

band gap states; electronic structure; subsurface defects; surface defects; TiO2

Indexed keywords

BAND-GAP STATES; CHEMICAL PROCESS; DEFECT CONCENTRATIONS; EXCESS ELECTRONS; REDUCTION LEVEL; SUBSURFACE DEFECT; SURFACE BRIDGING; TIO;

ELECTRONIC STRUCTURE; ENERGY GAP; MONOLAYERS; SURFACE CHEMISTRY; TITANIUM DIOXIDE; ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY;

SURFACE DEFECTS;

EID: 84888374547     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz402053p     Document Type: Article

References (41)

1. Mills, A.; Davies, R. H.; Worsley, D. Water Purification by Semiconductor Photocatalysis Chem. Soc. Rev. 1993, 22 (6) 417-425
2. Hoffmann, M. R.; Martin, S. T.; Choi, W.; Bahnemann, D. W. Environmental Applications of Semiconductor Photocatalysis Chem. Rev. 1995, 95 (1) 69-96
3. Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48 (5-8) 53-229
4. 2 Phys. Rev. Lett. 1976, 36 (22) 1335-1339
5. 2(110): The Dominant Role of Surface Defects in Oxygen Chemisorption J. Phys. Chem. C 2009, 113 (28) 12407-12411
6. 2(110) Chem.-Eur. J. 2011, 17 (16) 4496-4506
7. 2 J. Phys. Chem. C 2010, 114 (13) 5891-5897
8. 2(110) Phys. Rev. Lett. 2010, 104 (3) 036806(1)-036806(4)
9. 2(110)" Phys. Rev. Lett. 2010, 104 (25) 259703-259703
10. Yim, C. M.; Pang, C. L.; Thornton, G. Comment on "Oxygen Vacancy Origin of the Surface Band-Gap State of TiO2(110)" Reply Phys. Rev. Lett. 2010, 104 (25) 259704-259704
11. 2O Adsorbates Phys. Rev. B 2004, 70 (4) 045415-045126
12. 2(110) Surface Phys. Rev. Lett. 2012, 108 (12) 126803(1)-126803(4)
13. 2(110) Surf. Sci. 1989, 218 (1) 178-200
14. 2(110) J. Phys. Chem. B 2003, 107 (2) 534-545
15. 2(110) Surfaces Phys. Rev. Lett. 2006, 97 (16) 166803-166806
16. Wendt, S.; Sprunger, P. T.; Lira, E.; Madsen, G. K. H.; Li, Z. S.; Hansen, J. O.; Matthiesen, J.; Blekinge-Rasmussen, A.; Laegsgaard, E.; Hammer, B.; Besenbacher, F. The Role of Interstitial Sites in the Ti 3d Defect State in the Band Gap of Titania Science 2008, 320 (5884) 1755-1759
17. Mitsuhara, K.; Okumura, H.; Visikovskiy, A.; Takizawa, M.; Kido, Y. The Source of the Ti 3d Defect State in the Band Gap of Rutile Titania (110) Surfaces J. Chem. Phys. 2012, 136 (12) 124707(1)-124707(8)
18. 2 rutile (110) Surface Surf. Sci. 2007, 601 (21) 5034-5041
19. 2 Surface Phys. Rev. B 2008, 77 (4) 045118(1)-045118(10)
20. 2(110) Mediated by H Adatoms J. Phys. Chem. Lett. 2012, 3 (3) 283-288
21. 2(110) Science 2010, 328 (5980) 882-884
22. 2(110) Science 2007, 315 (5819) 1692-1696
23. 2(110): A Density Functional Theory Study on the Intrinsic Role of Water J. Am. Chem. Soc. 2006, 128 (12) 4017-4022
24. 2(110) J. Phys. Chem. Lett. 2010, 1 (17) 2508-2513
25. Haruta, M.; Kobayashi, T.; Sano, H.; Yamada, N. Novel Gold Catalysts for the Oxidation of Carbon-Monoxide at a Temperature Far Below 0-Degrees-C Chem. Lett. 1987, 2, 405-408
26. Szczepankiewicz, S. H.; Colussi, A. J.; Hoffmann, M. R. Infrared Spectra of Photoinduced Species on Hydroxylated Titania Surfaces J. Phys. Chem. B 2000, 104 (42) 9842-9850
27. 2(110) J. Am. Chem. Soc. 2012, 134 (32) 13366-13373
28. 2(110) J. Am. Chem. Soc. 2006, 128 (13) 4198-4199
29. Henderson, M. A. The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited Surf. Sci. Rep. 2002, 46 (1-8) 1-308
30. 2(110) Phys. Rev. Lett. 2001, 87 (26) 266103-266106
31. 2(110) Phys. Rev. Lett. 2001, 87 (26) 266104-266107
32. 2: A Combined High-Resolution STM and DFT Study Surf. Sci. 2005, 598 (1-3) 226-245
33. 2(110) Nat. Mater. 2006, 5 (3) 189-192
34. 2(110): Evidence for Inequivalent Geminate OH Groups J. Phys. Chem. B 2006, 110 (43) 21840-21845
35. Ren, Z. F.; Zhou, C. Y.; Ma, Z. B.; Xiao, C. L.; Mao, X. C.; Dai, D. X.; LaRue, J.; Cooper, R.; Wodtke, A. M.; Yang, X. M. A Surface Femtosecond Two-Photon Photoemission Spectrometer for Excited Electron Dynamics and Time-Dependent Photochemical Kinetics Chin. J. Chem. Phys. 2010, 23 (3) 255-261
36. 2(110) Chem. Sci. 2010, 1 (5) 575-580
37. 2(110) Chem. Sci. 2011, 2, 1980-1983
38. Zhou, C.; Ma, Z.; Ren, Z.; Wodtke, A. M.; Yang, X. Surface Photochemistry Probed by Two-Photon Photoemission Spectroscopy Energy Environ. Sci. 2012, 5, 6833-6844
39. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using A Plane-Wave Basis Set Phys. Rev. B 1996, 54 (16) 11169-11186
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
41. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57 (3) 1505-1509