Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations

Applied Physics Letters

Volumn 98, Issue 8, 2011, Pages

  Nisar, J ^a   Araujo, C Moyses ^a,b   Ahuja, R ^a,b  

^a UPPSALA UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ADSORPTION OF WATER; DENSITY FUNCTION THEORY CALCULATIONS; HYDROXYL GROUPS; NATIVE DEFECT; OH GROUP; RUTILE TIO; TI ATOMS; WATER INTERACTIONS; WATER MOLECULE;

ADSORPTION; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC PROPERTIES; ION EXCHANGE; NANOWIRES; OXIDE MINERALS; PROBABILITY DENSITY FUNCTION; VACANCIES;

MOLECULES;

EID: 79952089272     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3556276     Document Type: Article

References (17)

1. X. Chen and S. S. Mao, Chem. Rev. 0009-2665 107, 2891 (2007). 10.1021/cr0500535 (Pubitemid 47162903)
2. M. Law, L. E. Greene, J. C. Johnson, R. Saykally, and P. Yang, Nature Mater. 1476-1122 4, 455 (2005). 10.1038/nmat1387 (Pubitemid 40774050)
3. A. Fujishima and K. Honda, Nature 238, 37 (1972). 10.1038/238037a0
4. J. Purton, D. W. Bullett, P. M. Oliver, and S. C. Parker, Surf. Sci. 0039-6028 336, 166 (1995). 10.1016/0039-6028(95)00511-0
5. F. Allegretti, S. O'Brien, M. Polcik, D. I. Sayago, and D. P. Woodruff, Phys. Rev. Lett. 0031-9007 95, 226104 (2005). 10.1103/PhysRevLett.95.226104 (Pubitemid 41782092)
6. H. Perron, J. Vandenborre, C. Domain, R. Drot, J. Roques, E. Simoni, J. J. Ehrhardt, and H. Catalette, Surf. Sci. 0039-6028 601, 518 (2007). 10.1016/j.susc.2006.10.015 (Pubitemid 46098935)
7. W. Zhang, J. Yang, Y. Luo, S. Monti, and V. Carravetta, J. Chem. Phys. 0021-9606 129, 064703 (2008). 10.1063/1.2955452
8. L. A. Harris and A. A. Quong, Phys. Rev. Lett. 0031-9007 93, 086105 (2004). 10.1103/PhysRevLett.93.086105
9. D. Beydoun, R. Amal, G. Low, and S. McEvoy, J. Nanopart. Res. 1, 439 (1999). 10.1023/A:1010044830871
10. D. J. Carter, J. D. Gale, B. Delley, and C. Stampfl, Phys. Rev. B 0556-2805 77, 115349 (2008). 10.1103/PhysRevB.77.115349
11. H. Peng and J. Li, J. Phys. Chem. C 1932-7447 112, 20241 (2008). 10.1021/jp807439q
12. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 0556-2805 46, 6671 (1992). 10.1103/PhysRevB.46.6671
13. P. E. Blöchl, Phys. Rev. B 0556-2805 50, 17953 (1994). 10.1103/PhysRevB.50.17953
14. G. Kresse and D. Joubert, Phys. Rev. B 0556-2805 59, 1758 (1999). 10.1103/PhysRevB.59.1758
15. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 0556-2805 13, 5188 (1976). 10.1103/PhysRevB.13.5188
16. J. K. Burdett, T. Hughbanks, G. J. Millert, J. W. Richardson, Jr., and J. V. Smith, J. Am. Chem. Soc. 0002-7863 109, 3639 (1987). 10.1021/ja00246a021
17. S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. 0031-9007 67, 2339 (1991). 10.1103/PhysRevLett.67.2339