First principles study of the photo-oxidation of water on tungsten trioxide (WO3)

Journal of Chemical Physics

Volumn 130, Issue 11, 2009, Pages

  Valds A ^a   Kroes, G J ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FREE ENERGY; OXIDATION; PROTON TRANSFER; TUNGSTEN; WATER ANALYSIS;

BULK MATERIALS; DENSITY FUNCTIONAL THEORY CALCULATIONS; FIRST-PRINCIPLES STUDIES; FREE-ENERGY DIFFERENCES; GENERALIZED GRADIENT APPROXIMATIONS; OVERPOTENTIAL; PHOTO OXIDATIONS; PHOTOELECTROLYSIS; RATE-LIMITING STEPS; REACTION INTERMEDIATES; RELATIVE STABILITIES; SURFACE TERMINATIONS; TUNGSTEN TRIOXIDES; UNIT CELLS; VISIBLE LIGHTS;

SURFACES;

EID: 63149121248     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3088845     Document Type: Article

References (84)

1. M. Grätzel, Nature (London) NATUAS 0028-0836 10.1038/35104607 414, 338 (2001).
2. A. Fujishima and K. Honda, Nature (London) NATUAS 0028-0836 10.1038/238037a0 238, 37 (1972).
3. Á. Vald́s, Z. -W. Qu, G. -J. Kroes, J. Rossmeisl, and J. K. Nørskov, J. Phys. Chem. C JPCCCK 1932-7447 10.1021/jp711929d 112, 9872 (2008).
4. A. J. Nozik, Nature (London) NATUAS 0028-0836 10.1038/257383a0 257, 383 (1975).
5. J. Augustynski, Struct. Bonding (Berlin) 69, 1 (1988).
6. Z. -W. Qu and G. -J. Kroes, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp065028x 110, 23306 (2006).
7. C. D. Jaeger and A. J. Bard, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100487a017 83, 3146 (1979).
8. Y. Nakato, A. Tsumura, and H. Tsubomura, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100236a032 87, 2402 (1983).
9. P. Salvador, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100264a019 89, 3863 (1985).
10. I. J. Ferrer, H. Mukaki, and P. Salvador, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100404a004 90, 2805 (1986).
11. A. L. Linsebigler, G. Lu, and J. T. Yates, Jr., Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00035a013 95, 735 (1995).
12. L. Kavan, M. Grätzel, S. E. Gilbert, C. Klemenz, and H. J. Scheel, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja954172l 118, 6716 (1996).
13. Y. Nakato, H. Akanuma, Y. Magari, S. Yae, J. -I. Shimizu, and H. Mori, J. Phys. Chem. B 101, 4934 (1997). 1520-6106
14. M. Grätzel, CATTECH 3, 4 (1999). 1384-6566
15. V. Shapovalov, E. V. Stefanovich, and T. N. Truong, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01595-3 498, L103 (2002).
16. U. Diebold, Surf. Sci. Rep. 293, 1 (2002). 0167-5729
17. O. Carp, C. L. Huisman, and A. Reller, Prog. Solid State Chem. PSSTAW 0079-6786 10.1016/j.progsolidstchem.2004.08.001 32, 33 (2004).
18. R. Nakamura and Y. Nakato, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0388764 126, 1290 (2004).
19. R. Nakamura, N. Ohashi, A. Imanishi, T. Osawa, Y. Matsumoto, H. Koinuma, and Y. Nakato, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp044710t 109, 1648 (2005).
20. S. Takabayashi, R. Nakamura, and Y. Nakato, J. Photochem. Photobiol., A JPPCEJ 1010-6030 10.1016/j.jphotochem.2004.04.037 166, 107 (2004).
21. R. Nakamura, T. Okamura, N. Ohashi, A. Imanishi, and Y. Nakato, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja053252e 127, 12975 (2005).
22. B. Neumann, P. Bogdanoff, H. Tributsch, S. Sakthivel, and H. Kisch, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp051339g 109, 16579 (2005).
23. F. Allegretti, S. O'Brian, M. Polcik, D. I. Sayago, and D. P. Woodruff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.226104 95, 226104 (2005).
24. M. J. Lundqvist, M. Nilsing, P. Persson, and S. Lunell, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.21088 106, 3214 (2006).
25. S. Wendt, J. Matthiesen, R. Schaub, E. K. Vestergaard, E. Lgsgaard, F. Besenbacher, and B. Hammer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.066107 96, 066107 (2006).
26. J. Nowotny, T. Bak, M. K. Nowotny, and L. R. Sheppard, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp063699p 110, 18492 (2006).
27. G. Mattioli, F. Filippone, and A. A. Bonapasta, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja062145x 128, 13772 (2006).
28. T. Bak, J. Nowotny, M. Rekas, and C. C. Sorrell, Int. J. Hydrogen Energy IJHEDX 0360-3199 10.1016/S0360-3199(02)00022-8 27, 991 (2002).
29. Z. Zou, J. Ye, and H. Arakawa, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)01265-3 332, 271 (2000).
30. Z. Zou, J. Ye, K. Sayama, and H. Arakawa, Nature (London) NATUAS 0028-0836 10.1038/414625a 414, 625 (2001).
31. J. Ye, Z. Zou, M. Oshikiri, A. Matsushita, M. Shimoda, M. Imai, and T. Shishido, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)00254-3 356, 221 (2002).
32. M. Oshikiri, M. Boero, J. Ye, Z. Zou, and G. Kido, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1507101 117, 7313 (2002).
33. Z. Zou, J. Ye, and H. Arakawa, Int. J. Hydrogen Energy 28, 663 (2003). 0360-3199
34. C. Santato, M. Odziemkowski, M. Ulmann, and J. Augustynski, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja011315x 123, 10639 (2001).
35. B. O. Loopstra and P. Boldrini, Acta Crystallogr. 21, 158 (1966). 0365-110X
36. T. Vogt, P. M. Woodward, and B. A. Hunter, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1999.8173 144, 209 (1999).
37. F. H. Jones, K. Rawlings, J. S. Foord, R. G. Egdell, J. B. Pethica, B. M. R. Wanklyn, S. C. Parker, and P. M. Oliver, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(96)00302-0 359, 107 (1996).
38. R. G. Egdell and F. H. Jones, J. Mater. Chem. JMACEP 0959-9428 10.1039/a706191i 8, 469 (1998).
39. R. A. Dixon, J. J. Williams, D. Morris, J. Rebane, F. H. Jones, R. G. Egdelli, and S. W. Downes, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97) 00818-2 399, 199 (1998).
40. G. A. de Wijs, P. K. de Boer, R. A. de Groot, and G. Kresse, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.2684 59, 2684 (1999).
41. G. A. de Wijs and R. A. de Groot, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.16463 60, 16463 (1999).
42. L. Weinhardt, M. Blum, M. Bar, C. Heske, B. Cole, B. Marsen, and E. L. Miller, J. Phys. Chem. C 112, 3078 (2008). 1932-7447
43. R. D. Bringans, H. Höchst, and H. R. Shanks, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.24.3481 24, 3481 (1981).
44. P. Bouvier, W. A. Crichton, M. Boulova, and G. Lucazeau, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/26/301 14, 6605 (2002).
45. S. Zh. Karazhanov, Y. Zhang, A. Mascarenhas, S. Deb, and L. -W. Wang, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2003.08.012 165, 43 (2003).
46. T. Pagnier and A. Paturel, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/19/313 15, 3121 (2003).
47. C. Lambert-Mauriat and V. Oison, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/31/028 18, 7361 (2006).
48. B. Marsen, E. L. Miller, D. Paluselli, and R. E. Rocheleau, Int. J. Hydrogen Energy IJHEDX 0360-3199 10.1016/j.ijhydene.2006.01.022 32, 3110 (2007).
49. I. N. Yakovkin and M. Gutowski, Surf. Sci. 601, 1481 (2007). 0039-6028
50. M. J. Madou and S. R. Morrison, Chemical Sensing with Solid State Devices (Academic, Boston, 1989).
51. S. K. Deb, Philos. Mag. PMHABF 1478-6435 10.1080/14786437308227562 27, 801 (1973).
52. C. G. Granqvist, Appl. Phys. A 57, 19 (1993).
53. A. Enesca, A. Duta, and J. Schoonman, Thin Solid Films 515, 6371 (2007).
54. H. Wang, T. Lindgren, J. He, A. Hagfeldt, and S. -E. Lindquist, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0002751 104, 5686 (2000).
55. J. Augustynski, R. Solarska, H. Hagemann, and C. Santato, in Nanostructured Thin-Film Tungsten Trioxide Photoanodes for Solar Water and Sea-Water Splitting, edited by, L. Vayssieres, (SPIE, San Diego, CA, 2006), Vol. 6340, p. 63400J.
56. M. A. Butler, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.323948 48, 1914 (1977).
57. W. Erbs, J. Desilvestro, E. Borgarello, and M. Grätzel, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j150662a028 88, 4001 (1984).
58. H. Kominami, K. -I. Yabutani, T. Yamamoto, Y. Kera, and B. Ohtani, J. Mater. Chem. 11, 3222 (2001). 0959-9428
59. C. Santato, M. Ulmann, and J. Augustynski, Adv. Mater. (Weinheim, Ger.) 13, 511 (2001).
60. M. Radecka, P. Sobas, M. Wierzbicka, and M. Rekas, Physica B 364, 85 (2005). 0921-4526
61. G. Hodes, D. Cahen, and J. Manassen, Nature (London) NATUAS 0028-0836 10.1038/260312a0 260, 312 (1976).
62. C. Santato, M. Ulmann, and J. Augustynski, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp002232q 105, 936 (2001).
63. J. Augustynski, G. Calzaferri, J. C. Courvoisier, and M. Grätzel, in Proceedings of the 11th World Hydrogen Energy Conference (DECHEMA, Frankfurt, Germany, 1996), p. 2378.
64. M. Grätzel and J. Augustynski, Patent No. WO/2001/002624 (11.01.2001).
65. S. U. M. Khan and J. Akikusa, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp990066k 103, 7184 (1999).
66. A. Kay, I. Cesar, and M. Grätzel, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja064380l 128, 15714 (2006).
67. J. Rossmeisl, Z. -W. Qu, H. Zhu, G. -J. Kroes, and J. K. Nørskov, J. Electroanal. Chem. JECHES 0022-0728 10.1016/j.jelechem.2006.11.008 607, 83 (2007).
68. J. K. Nørskov, J. Rossmeisl, A. Lagadottir, L. Lindqvist, J. R. Kitchin, T. Bligaard, and H. Jónsson, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp047349j 108, 17886 (2004).
69. J. K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L. B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, and C. J. H. Jacobsen, J. Catal. JCTLA5 0021-9517 10.1006/jcat.2002.3615 209, 275 (2002).
70. P. W. Atkins, Physical Chemistry, 6th ed. (Oxford University Press, Oxford, 1998).
71. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7413 59, 7413 (1999).
72. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993).
73. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994).
74. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
75. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
76. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
77. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
78. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
79. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993). 0163-1829
80. A. J. Nozik, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.pc. 29.100178.001201 29, 189 (1978).
81. R. Memming, Semiconductor Electrochemistry, 1st ed. (Wiley-VCH, Weinheim, 2001).
82. A. Leaustic, F. Babonneau, and J. Livage, J. Phys. Chem. 90, 4193 (1986). 0022-3654
83. M. Tomkiewicz and H. Fay, Appl. Phys. (Berlin) APHYCC 0340-3793 10.1007/BF00935899 18, 1 (1979).
84. A. J. Nozik and R. Memming, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp953720e 100, 13061 (1996).