Activation of water on the TiO 2 (110) surface: The case of Ti adatoms

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages

  Miao, Meng ^a   Liu, Yingchun ^a   Wang, Qi ^a   Wu, Tao ^a   Huang, Liping ^b   Gubbins, Keith E ^c   Nardelli, Marco Buongiorno ^d,e  

^a ZHEJIANG UNIVERSITY   (China)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

^c North Carolina State University   (United States)

^d NORTH CAROLINA STATE UNIVERSITY   (United States)

^e OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC LEVELS; FIRST-PRINCIPLES CALCULATION; HIGHER-ENERGY BARRIERS; MICROSCOPIC MECHANISMS; REDOX ACTIVITY; RUTILE TIO; TIO; WATER DISSOCIATION; WATER MOLECULE;

CALCULATIONS; DISSOCIATION; ENERGY BARRIERS; OXIDE MINERALS; REDOX REACTIONS; TITANIUM DIOXIDE;

ADATOMS;

TITANIUM; TITANIUM DIOXIDE; WATER;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; SURFACE PROPERTY;

ADSORPTION; MODELS, MOLECULAR; SURFACE PROPERTIES; TITANIUM; WATER;

EID: 84857307027     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3682781     Document Type: Conference Paper

References (35)

1. T. N. Vezirolu and S. ahin, Energy Convers. Manage 49, 1820 (2008). 10.1016/j.enconman.2007.08.015
2. L. P. Huang, Y. C. Liu, K. E. Gubbins, and M. B. Nardelli, Appl. Phys. Lett. 96, 063111 (2010). 10.1063/1.3302469
3. Y. C. Liu, L. P. Huang, K. E. Gubbins, and M. B. Nardelli, J. Chem. Phys. 133, 084510 (2010). 10.1063/1.3469813
4. M. A. Henderson, Surf. Sci. Rep. 46, 1 (2002). 10.1016/S0167-5729(01) 00020-6
5. U. Diebold, Surf. Sci. Rep. 48, 53 (2003). 10.1016/S0167-5729(02)00100-0
6. A. Fujishima and K. Honda, Nature (London) 238, 37 (1972). 10.1038/238037a0
7. C. H. Sun, L. M. Liu, A. Selloni, G. Q. Lu, and S. C. Smith, J. Mater. Chem. 20, 10319 (2010). 10.1039/c0jm01491e
8. L. M. Liu, C. J. Zhang, G. Thornton, and A. Michaelides, Phys. Rev. B 82, 161415 (2010). 10.1103/PhysRevB.82.161415
9. S. Wendt, J. Matthiesen, R. Schaub, E. K. Vestergaard, E. Lgsgaard, F. Besenbacher, and B. Hammer, Phys. Rev. Lett. 96, 066107 (2006). 10.1103/PhysRevLett.96.066107
10. Z. Zhang, O. Bondarchuk, B. D. Kay, J. M. White, and Z. Dohnalek, J. Phys. Chem. B 110, 21840 (2006). 10.1021/jp063619h (Pubitemid 44797291)
11. S. P. Xu, J. W. Ng, X. W. Zhang, H. W. Bai, and D. D. Sun, Int. J. Hydrogen Energy 35, 5254 (2010). 10.1016/j.ijhydene.2010.02.129
12. S. F. Peng and J. J. Ho, Int. J. Hydrogen Energy 35, 1530 (2010). 10.1016/j.ijhydene.2009.12.066
13. X. Tong, L. Benz, S. Chrétien, H. Metiu, M. T. Bowers, and S. K. Buratto, J. Phys. Chem. C 114, 3987 (2010). 10.1021/jp9098705
14. E. J. Sanville, L. J. Vernon, S. D. Kenny, R. Smith, Y. Moghaddam, C. Browne, and P. Mulheran, Phys. Rev. B 80, 235308 (2009). 10.1103/PhysRevB.80. 235308
15. Y. Du, N. A. Deskins, Z. Zhang, Z. Dohnalek, M. Dupuis, and I. Lyubinetsky, Phys. Rev. Lett. 102, 096102 (2009). 10.1103/PhysRevLett.102.096102
16. S. Wendt, P. T. Sprunger, E. Lira, G. K. H. Madsen, Z. S. Li, J. Hansen, J. Matthiesen, A. Blekinge-Rasmussen, E. Lgsgaard, B. Hammer, and F. Besenbacher, Science 320, 1755 (2008). 10.1126/science.1159846 (Pubitemid 351931286)
17. V. Subramanian, E. E. Wolf, and P. V. Kamat, J. Am. Chem. Soc. 126, 4943 (2004). 10.1021/ja0315199 (Pubitemid 38490162)
18. See http://www.pwscf.org for electronic structure calculations and materials modeling at the nanoscale.
19. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
20. G. Mills, H. Jonsson, and G. K. Schenter, Surf. Sci. 324, 305 (1995). 10.1016/0039-6028(94)00731-4
21. H. Jonsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1998).
22. Z. P. Hu and H. Metiu, J. Phys. Chem. C 115, 5841 (2011). 10.1021/jp111350u
23. S. Chrétien and H. Metiu, J. Phys. Chem. C 115, 4696 (2011). 10.1021/jp111209a
24. J. Stausholm-Mller, H. H. Kristoffersen, B. Hinnemann, G. K. H. Madsen, and B. Hammer, J. Chem. Phys. 133, 144708 (2010). 10.1063/1.3492449
25. B. J. Morgan and G. W. Watson, J. Phys. Chem. C 114, 2321 (2010). 10.1021/jp9088047
26. See http://www.xcrysden.org/ for a crystalline and molecular structure visualisation program, it can display isosurfaces and contours.
27. L. A. Harris and A. A. Quong, Phys. Rev. Lett. 93, 086105 (2004). 10.1103/PhysRevLett.93.086105
28. P. J. D. Lindan and C. J. Zhang, Phys. Rev. B 72, 075439 (2005). 10.1103/PhysRevB.72.075439 (Pubitemid 43406265)
29. M. A. Henderson, Surf. Sci. 355, 151 (1996). 10.1016/0039-6028(95)01357-1
30. F. Allegretti, S. O. Brien, M. Polcik, D. I. Sayago, and D. P. Woodruff1, Phys. Rev. Lett. 95, 226104 (2005). 10.1103/PhysRevLett.95.226104 (Pubitemid 41782092)
31. A. M. Asaduzzaman and P. Krüger, J. Phys. Chem. C 112, 19616 (2008). 10.1021/jp807060x
32. Y. Lei, Z. X. Guo, W. G. Zhu, S. Meng, and Z. Y. Zhang, Appl. Phys. Lett. 91, 161906 (2007). 10.1063/1.2793182 (Pubitemid 350004016)
33. M. K. Kostov, E. E. Santiso, A. M. George, K. E. Gubbins, and M. B. Nardelli, Phys. Rev. Lett. 95, 136105 (2005). 10.1103/PhysRevLett.95.136105 (Pubitemid 41505607)
34. A. A. Phatak, W. N. Delgass, F. H. Ribeiro, and W. F. Schneider, J. Phys. Chem. C 113, 7269 (2009). 10.1021/jp810216b
35. N. A. Deskins, R. Rousseau, and M. Dupuis, J. Phys. Chem. C 114, 5891 (2010). 10.1021/jp101155t