Vacancy-assisted diffusion of alkoxy species on rutile TiO2(110)

Physical Review Letters

Volumn 101, Issue 15, 2008, Pages

  Zhang, Zhenrong ^a   Rousseau, Roger ^a   Gong, Jinlong ^b   Li, Shao Chun ^b   Kay, Bruce D ^a   Ge, Qingfeng ^c   Dohnálek, Zdenek ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c SOUTHERN ILLINOIS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MICROSCOPIC EXAMINATION; OXIDE MINERALS; OXYGEN; SCANNING TUNNELING MICROSCOPY; SEMICONDUCTOR DOPING; TITANIUM OXIDES; VACANCIES;

ALKOXY SPECIES; DENSITY FUNCTIONAL THEORY SIMULATIONS; DIFFUSION MECHANISMS; ELEVATED TEMPERATURES; LIMITING STEPS; RUTILE TIO2; STM IMAGES; TIO2(110);

DIFFUSION;

EID: 54049130414     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.101.156103     Document Type: Article

References (24)

1. T.L. Thompson, and J.T. Yates, Top. Catal. TOCAFI 1022-5528 35, 197 (2005). 10.1007/s11244-005-3825-1
2. H.J. Freund, H. Kuhlenbeck, and V. Staemmler, Rep. Prog. Phys. 59, 283 (1996). RPPHAG 0034-4885 10.1088/0034-4885/59/3/001
3. Z. Zhang, Phys. Rev. Lett. 99, 126105 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.126105
4. U. Diebold, Surf. Sci. Rep. 48, 53 (2003). SSREDI 0167-5729 10.1016/S0167-5729(02)00100-0
5. C. Di Valentin, G. Pacchioni, and A. Selloni, Phys. Rev. Lett. 97, 166803 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.166803
6. O. Bikondoa, Nature Mater. NMAACR 1476-1122 5, 189 (2006). 10.1038/nmat1592
7. Z. Zhang, J. Am. Chem. Soc. 128, 4198 (2006). JACSAT 0002-7863 10.1021/ja058466a
8. S. Wendt, Phys. Rev. Lett. 96, 066107 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.066107
9. S.C. Li, J. Am. Chem. Soc. 130, 9080 (2008). JACSAT 0002-7863 10.1021/ja8012825
10. N.G. Petrik and G.A. Kimmel, Phys. Rev. Lett. 99, 196103 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.196103
11. Z. Zhang, J. Phys. Chem. B 110, 21840 (2006). JPCBFK 1520-6106 10.1021/jp063619h
12. Z. Zhang, J. Phys. Chem. C 111, 3021 (2007). 1932-7447 10.1021/jp067461c
13. L. Gamble, L.S. Jung, and C.T. Campbell, Surf. Sci. 348, 1 (1996). SUSCAS 0039-6028 10.1016/0039-6028(95)00942-6
14. M.A. Henderson, S. Otero-Tapia, and M.E. Castro, Faraday Discuss. 114, 313 (1999). FDISE6 0301-7249 10.1039/a902070e
15. O. Bondarchuk, J. Phys. Chem. C 111, 11059 (2007). 1932-7447 10.1021/jp072298m
16. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
17. J. Vande Vondele, Comput. Phys. Commun. 167, 103 (2005). CPHCBZ 0010-4655 10.1016/j.cpc.2004.12.014
18. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997). MOPHAM 0026-8976 10.1080/002689797170220
19. G. Henkelman, B.P. Uberuaga, and H. Jonsson, J. Chem. Phys. 113, 9901 (2000). JCPSA6 0021-9606 10.1063/1.1329672
20. G. Mills, H. Jonsson, and G.K. Schenter, Surf. Sci. 324, 305 (1995). SUSCAS 0039-6028 10.1016/0039-6028(94)00731-4
21. V.I. Anisimov, J. Zaanen, and O.K. Andersen, Phys. Rev. B PRBMDO 0163-1829 44, 943 (1991). 10.1103/PhysRevB.44.943
22. C.J. Calzado, N.C. Hernández, and J.F. Sanz, Phys. Rev. B PRBMDO 0163-1829 77, 045118 (2008). 10.1103/PhysRevB.77.045118
23. See EPAPS Document No. E-PRLTAO-101-030842 for an atomically resolved movie of vacancy assisted 2-butoxy diffusion on TiO2(110) at 400 K. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
24. J.D. Wrigley, M.E. Twigg, and G. Ehrlich, J. Chem. Phys. 93, 2885 (1990). JCPSA6 0021-9606 10.1063/1.459694