Adsorption and nonadiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2 (110) surface

Israel Journal of Chemistry

Volumn 45, Issue 1-2, 2005, Pages 59-76

  De Lara Castells, María Pilar ^a   Mitrushenkov, Alexander O ^b   Roncero, Octavio ^a   Krause, Jeffrey L ^c  

^a INSTITUTO DE MATEMÁTICAS Y FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; TITANIUM DIOXIDE;

AB INITIO CALCULATION; ADSORPTION; CHEMICAL REACTION; CONFERENCE PAPER; LIGHT ABSORPTION; MOLECULAR MODEL; MOLECULAR STABILITY; PHOTOCATALYSIS; PHOTODYNAMICS; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 21144435822     PISSN: 00212148     EISSN: None     Source Type: Journal    
DOI: 10.1560/M5CA-Y86N-FL5L-WNQ7     Document Type: Conference Paper

References (91)

1. Diebold, U. Surf. Sci. Phys. Rep. 2003, 48, 53-229.
2. Fox, M.A.; Dulay, M.T. Chem. Rev. 1993, 93, 341-357.
3. (a) Henrich, V.E.; Cox, P.A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, 1993.
4. (b) Fujishima, A.; Honda, K. Nature 1972, 238, 37-38.
5. (c) Ikeda, K.; Sakai, H.; Baba, R.; Hashimoto, K.; Fujishima, A. J. Phys. Chem. B 1997, 101, 2617-2620.
6. Linsebigler, A.L.; Lu, G.Q.; Yates, J.T.Jr. Chem. Rev. 1995, 95, 735-758.
7. Fujishima, A.; Rao, T.N.; Tryk, D.A. Electrochim. Acta 2000, 45, 4683-4690.
8. Heller, A. Acc. Chem. Res. 1995, 28, 503-508.
9. (a) Henderson, M.A.; Epling, W.S.; Perkins, C.L.; Peden, C.H.F.; Diebold, U. J. Phys. Chem. B 1999, 103, 5328-5337.
10. (b) Henderson, M.A.; Epling, W.S.; Peden, C.H.F.; Perkins, C.L. J. Phys. Chem. B 2003, 107, 534-545.
11. Mills, A.; Davies, R.H.; Worsley, D. Chem. Soc. Rev. 1993, 22, 417-425.
12. Perkins, C.L.; Henderson, M.A. J. Phys. Chem. B 2001, 105, 3856-3863.
13. (a) Lu, G.Q.; Linsebigler, A.; Yates, J.T.Jr. J. Chem. Phys. 1995, 102, 3005-3008.
14. (b) Lu, G.Q.; Linsebigler, A.; Yates, J.T.Jr. J. Chem. Phys. 1995, 102, 4657-4662.
15. (c) Rusu, C.N.; Yates, J.T.Jr. Langmuir 1997, 13, 4311-4316.
16. Wahlström, E.; Vestergaard, E.K.; Schaub, R.; Ronnau, A.; Vestergaard, M., Laegsgaards, E.; Stensgaard, I.; Besenbacher, F. Science 2004, 303, 511-513.
17. Schaub, R.; Wahlström; E., Ronnau. A.; Laegsgaards, E.; Stensgaard, I.; Besenbacher, F. Science 2003, 299, 377-379.
18. Möller, P.J.; Lazneva, E.F.; Komolov, A.S.; Komolov, A.K. Surf. Sci. 1998, 395, 82-87.
19. Shu, C.; Sukumar, N.; Ursenbach, C.P. J. Chem. Phys. 1999, 110, 10539-10544.
20. de Lara-Castells, M.P.; Krause, J.L. J. Chem. Phys. 2001, 115, 4798-4810.
21. de Lara-Castells, M.P.; Krause, J.L. Chem. Phys. Lett. 2002, 354, 483-490.
22. (a) Wolf, M.; Hasselbrink, E.; Ertl, G.; Zhu, X.Y.; White, J.M. Surf. Sci. 1991, 248, L235-L239.
23. (b) Peremans, A.; Fukutani, K.; Mase, K.; Murata, Y. Phys. Rev. B 1993, 47, 4135-4138.
24. (c) Zhu, X.Y.; White, J.M.; Junker, K.H. Chem. Phys. Lett. 1994, 226, 121-126.
25. (d) So, S.K.; Franchy, R.; Ho, W. J. Chem. Phys. 1991, 95, 1385-1399.
26. (e) Beauport, I.; Al-Shamery, K.; Freund, H.J. Chem. Phys. Lett. 1996, 256, 641-648.
27. (a) Guo, H.; Chen, F. Faraday Discuss. 1997, 108, 309-326.
28. (b) Guo, H.; Saalfrank, P.; Seideman, T. Prog. Surf. Sci. 1999, 62, 239-303.
29. (c) Weik, F.; Demeijere, A.; Hasselbrink, E. J. Chem. Phys. 1993, 99, 682-694.
30. (d) Kim, S.H.; Stair, P.C.; Weitz, E. Chem. Phys. Lett. 1999, 302, 511-516.
31. (e) Micha, D.A.; Santana, A.; Salam, A. J. Chem. Phys. 2002, 116, 5173-5185.
32. Brand, J.L.; George, S.M. Surf. Sci. 1986, 167, 341-362.
33. (a) Nishi, N.; Shinohara, H.; Okuyama, T. J. Chem. Phys. 1984, 80, 3898-3910.
34. (b) Harrison, I.; Polanyi, J.C.; Young, P.A. J. Chem. Phys. 1988, 89, 1475-1497.
35. (c) Szulcsewski, G.J.; White, J.M. J. Vac. Sci. Technol. A 1997, 15, 1526-1530.
36. (a) Zhu, X.Y.; Hatch, S.R.; Campion, A.; White, J.M. J. Chem. Phys. 1989, 91, 5011-5020.
37. (b) Mieher, W.D.; Ho, W. J. Chem. Phys. 1990, 92, 5162-5164.
38. (c) Hellsing, B.; Zhdanov, V.P. J. Electron Spectrosc. Relat. Phenom. 1993, 64, 563-569.
39. (d) Zacharias, H.; Eichhorn, G.; Schliensing, R.; Al-Shamery, K. Appl. Phys. B Lasers Optics 1999, 68, 605-609.
40. (a) Vondrak, T.; Zhu, X.Y. Phys. Rev. Lett. 1999, 82, 1967-1970.
41. (b) Vondrak, T.; Zhu, X.Y. J. Phys. Chem. B 1999, 103, 4892-4899.
42. (a) Hirata, S.; Head-Gordon, M.; Bartlett, R.J. J. Chem. Phys. 1999, 111, 10774-10786.
43. (b) Hirata, S.; Grabowski, I.; Tobita, M.; Bartlett, R.J. Chem. Phys. Lett. 2001, 345, 475-480.
44. (c) Hirata, S.; Podeszwa, R.; Tobita, M.; Bartlett, R.J. J. Chem. Phys. 2004, 120, 2581-2592.
45. Minot, C.; Markovits, A. J. Mol. Struc. (Theochem.) 1998, 424, 119-134.
46. Klüner, T.; Govind; N.; Yang, Y.A.; Carter, E.A. Phys. Rev. Lett. 2001, 86, 5954-5957.
47. (a) Klüner, T.; Freund, H.J.; Freitag, J.; Staemmler, V. J. Mol. Catal. A-Chem. 1997, 119, 155-163.
48. (b) Klüner, T.; Freund, H.J.; Staemmler, V.; Kosloff, R. Phys. Rev. Lett. 1998, 80, 5208-5211.
49. (c) Klüner, T.; Thiel, S.; Freund, H.J.; Staemmler, V. Chem. Phys. Lett. 1998, 294, 413-418.
50. (d) Thiel, S.; Pykavy, M.; Klüner, T.; Freund, H.J.; Kosloff, R.; Staemmler, V. J. Chem. Phys. 2002, 116, 762-773.
51. Dovesi, R.; Saunderds, V.R.; Roetti, C.; Causá, M.; Harrison, N.M.; Orlando, R.; Aprá, E. CRYSTAL98 User's Manual, University of Torino, Torino, 1998.
52. Muscat, J. Ph.D. Thesis, University of Manchester, Manchester, UK, 1999.
53. Harrison, N.M.; Wang, X.G.; Muscat, J.; Scheffler, M. Faraday Discuss. 1999, 114, 305-312.
54. Mackrodt, W.C.; Simson, E.A.; Harrison, N.M. Surf. Sci. 1997, 384, 192-200.
55. (a) Bredow, T.; Aprà, E.; Catti, M.; Pacchioni, G. Surf. Sci. 1998, 418, 150-165.
56. (b) Sanz, J.F.; Zicovich-Wilson, C.M. Chem. Phys. Lett. 1999, 303, 111-116.
57. Zhu, C.; Byrd, R.H.; Lu, P.; Nocedal, J. Fortran Subroutines for Large Scale Bound Constrained Optimization; Dept. of Elec. Eng. and Comp. Sci, Northwestern University, Evanston, IL, 1994.
58. Bartheland, P.K.; Durand, J.C.; Serafmi, A. Mol. Phys. 1977, 33, 159-180.
59. Hay, P.J.; Wadt, W.R. J. Chem. Phys. 1985, 82, 270-283.
60. (a) Muscat, J.; Harrison, N.M.; Thornton, G. Phys. Rev. B 1999, 59, 2320-2326.
61. (b) Muscat, J.; Harrison, N.M.; Thornton, G. Phys. Rev. B 1999, 59, 15457-15463.
62. Monkhorst, H.J.; Pack, J.D. Phys. Rev. B 1976, 13, 5188-5192.
63. (b) Monkhorst, H.J.; Pack, J.D. Phys. Rev. B 1976, 16, 1748-1749.
64. Burdett, J.K.; Hughbanks, T.; Miller, G.J.; Richarson, J.W.; Smith, J.V. J. Am. Chem. Soc. 1987, 109, 3639-3646.
65. Lindan, P.J.D.; Harrison, N.M.; Gillan, M.J.; White, J.A. Phys. Rev. B 1997, 55, 15919-15927.
66. Wu, X.; Selloni, A.; Lazzeri, M.; Kayak, S.K. Phys. Rev. B 2003, 64, 241402-241405.
67. Rasmussen, M.D.; Molina, L.M.; Hammer, B. J. Chem. Phys. 2004, 120, 988-997.
68. Katz, G.; Kosloff, R.; Zeiri, Y. J. Chem. Phys. 2004, 3931-3948.
69. de Lara-Castells, M.P.; Krause, J.L. J. Chem. Phys. 2003, 118-120, 5098-5105.
70. (a) Bredow, T.; Pacchioni, G. Chem. Phys. Lett. 2002, 355, 417-423.
71. (b) Bredow, T. Int. J. Quantum Chem. 1999, 75, 127-132.
72. (a) Rittner, F.; Fink, R.; Boddenberg, B.; Staemmler, V. Phys. Rev. B 1998, 57, 4160-4171.
73. (b) Casarin, M.; Maccato, M.; Vittadini, A. J. Phys. Chem. B 1998, 102, 10745-10752.
74. (a) Casarin, M.; Maccato, M.; Vittadini, A. A. Surf. Sci. 1999, 142, 196-199.
75. (a) Werner, H.J.; Knowles, P.J. J. Chem. Phys. 1985, 82, 5053-5063.
76. (b) Knowles, P.J.; Werner, H.J. Chem. Phys. Lett. 1985, 145, 259-267.
77. Langhoff, S.R.; Davidson, E.R. Int. J. Quantum Chem. 1974, 8, 61-72.
78. de Lara-Castells, M.P.; Roncero, O.; Krause, J.L.; Mitrushenkov, A.O. Unpublished.
79. Malmqvist, P.A. Int. J. Quantum Chem. 1986, 30, 479-494.
80. see http://www.teokem.lu.se/molcas
81. (a) Park, T.J.; Light, J.C. J. Chem. Phys. 1986, 85, 5870-5876.
82. (b) Feagin, J.M. Quantum Methods with Mathematica; TELOS: Santa Clara, CA, 1994.
83. (c) Gray, S.K. J. Chem. Phys. 1992, 96, 6543-6554.
84. Fox, L. Numerical Solution of Two-Boundary Value Problems in Ordinary Differential Equations; Oxford University Press: London, 1957.
85. Gadéa, F.X.; Berriche, H.; Roncero, O.; Villarreal, P.; Delgado-Barrio, G. J. Chem. Phys. 1997, 107, 10515-10522.
86. (a) Fano, U. Phys. Rev. 1961, 124, 1866-1878.
87. (b) Beswick, J.A. In Dynamical processes in Molecular Physics; Delgado-Barrio, G., Ed.; IOP Pub. Ltd: New York, 1993.
88. (a) Rose, T.S.; Rosker, M.J.; Zewail, A.H. J. Chem. Phys. 1989, 91, 7415-7436.
89. (b) Engel, V.; Metiu, H. J. Chem. Phys. 1989, 91, 1596-1602.
90. (a) de Lara-Castells, MP.; Mitrushenkov, A.; Palmieri, P.; Quére, F.L.; Leonard, C.; Rosmus, P. Mol. Phys. 2000, 98, 1713-1727.
91. (b) Mitrushenkov, A.O.; Palmieri, P.; Tarroni, R. In Science and Supercomputing at CINECA; Garofano, F.; Moretti, M.; Voli, M., Eds.; Cineca: Casalecchio di Reno, Italy, 2001, p 189.