Adsorption and diffusion studies of an O adatom on TiO 2 anatase surfaces with first principles calculations

Computational Materials Science

Volumn 63, Issue , 2012, Pages 58-65

  Lei, Yinkai ^a,b   Niu, Fenglei ^a,b   Mei, Hualin ^b   Liu, Qin ^b   Pan, Chunxu ^b   Xiao, Wei ^b,c  

^a NORTH CHINA ELECTRIC POWER UNIVERSITY   (China)

^b WUHAN UNIVERSITY   (China)

^c Seoul National University   (South Korea)

Author keywords

Adsorption; First principles calculations; Nudged elastic band method; O adatom; Surface diffusion; TiO 2 anatase

Indexed keywords

ANATASE SURFACES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFUSION STUDIES; FIRST-PRINCIPLES CALCULATION; NUDGED ELASTIC BAND METHODS; OXYGEN ADATOMS; TIO;

ADATOMS; ADSORPTION; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; OXYGEN; SURFACE DIFFUSION;

TITANIUM DIOXIDE;

EID: 84865067685     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.05.065     Document Type: Article

References (33)

1. K. Rajeshwar Journal of Applied Electrochemistry 37 2007 765 787
2. M.G. Walter, E.L. Warren, J.R. McKone, S.W. Boettcher, Q. Mi, E.A. Santori, and N.S. Lewis Chemical Reviews 110 2010 6446 6473
3. M. Grätzel Inorganic Chemistry 44 20 2005 6841 6851
4. A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson Chemical Reviews 110 2010 6595 6663
5. J. Zhao, and X. Yang Building and Environment 38 2003 645 654
6. I.K. Konstantinou, and T.A. Albanis Applied Catalysis B: Environmental 49 2004 1 14
7. J. Zhao, C. Chen, and W. Ma Topics in Catalysis 35 2005 269 278
8. A. Fujishima, X. Zhang, and D.A. Tryk Surface Science Reports 63 12 2008 515 582
9. M.A. Henderson Surface Science Reports 66 2011 185 297
10. Z. Dohnálek, I. Lyubinetsky, and R. Rousseau Progress in Surface Science 85 2010 161 205
11. W.S. Epling, C.H.F. Peden, M.A. Henderson, and U. Diebold Surface Science 412-413 1998 333 343
12. Z. Dohnálek, J. Kim, O. Bondarchuk, J.M. White, and B.D. Kay The Journal of Physical Chemistry B 110 12 2006 6229 6235
13. S. Wendt, P.T. Sprunger, E. Lira, G.K.H. Madsen, Z. Li, Ø Hansen J, J. Matthiesen, A. Blekinge-Rasmussen, E. Lægsgaard, B. Hammer, and F. Besenbacher Science 320 2008 1755 1759
14. Y. Du, Z. Dohnálek, and I. Lyubinetsky The Journal of Physical Chemistry C 112 2008 2649 2653
15. E. Lira, Ø Hansen J, P. Huo, R. Bechstein, P. Galliker, E. Lægsgaard, B. Hammer, S. Wendt, and F. Besenbacher Surface Science 604 2010 1945 1960
16. M.D. Rasmussen, L.M. Molina, and B. Hammer The Journal of Chemical Physics 120 2004 988 997
17. L. Zhang, H. Ji, Y. Lei, and W. Xiao Applied Surface Science 257 2011 8402 8408
18. P. Hohenberg, and W. Kohn Physical Review 136 1964 B864
19. W. Kohn, and L.J. Sham Physical Review 140 1965 A1133
20. G. Kresse, and J. Hafner Physical Review B 47 1993 558
21. G. Kresse, and J. Furthmüller Physical Review B 54 1996 11169
22. G. Kresse, and J. Furthmüller Computational Materials Science 6 1 1996 15 50
23. P.E. Blöchl Physical Review B 50 1994 17953
24. G. Kresse, and D. Joubert Physical Review B 59 1999 1758 1775
25. J.P. Perdew, and A. Zunger Physical Review B 23 1981 5048
26. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 77 1996 3865 3868
27. H.J. Monkhorst, and J.D. Pack Physical Review B 13 1976 5188 5192
28. J.K. Burdett, T. Hughbanks, G.J. Miller, J.W. Richardson Jr., and J.V. Smith Journal of the American Chemical Society 109 1987 3639
29. H. Jónsson, G. Mills, and K.W. Jacobsen B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations vol. 385 1998 World Scientific Singapore
30. G. Henkelman, B.P. Uberuaga, and H. Jonsson The Journal of Chemical Physics 113 2000 9901 9904
31. G. Henkelman, and H. Jonsson The Journal of Chemical Physics 113 2000 9978 9985
32. Y. Lei, H. Liu, and W. Xiao Modelling and Simulation in Materials Science and Engineering 18 2010 025004
33. M. Lazzeri, A. Vittadini, and A. Selloni Physical Review B 63 2001 155409