Electronic and chemical properties of mixed-metal oxides: Adsorption and reaction of NO on SrTiO3(100)

Journal of Chemical Physics

Volumn 118, Issue 14, 2003, Pages 6562-6571

  Rodriguez, J A ^a   Azad, S ^b   Wang, L Q ^c   Garcia J ^d   Etxeberria, A ^d,e   Gonzalez L ^d  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF ZARAGOZA   (Spain)

^e SENAM   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; NITROGEN COMPOUNDS; NUMERICAL METHODS; PHOTOEMISSION; PROBABILITY DENSITY FUNCTION; STRONTIUM COMPOUNDS; SURFACE CHEMISTRY; SURFACE PHENOMENA;

ADSORPTION ENERGIES; CHEMICAL PROPERTIES; DENSITY FUNCTIONAL CALCULATIONS; MIXED METAL OXIDES;

OXIDES;

EID: 0037541095     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1539864     Document Type: Article

References (72)

1. A. C. Stern, R. W. Boubel, D. B. Tuner, and D. L. Fox, Fundamentals of Air Pollution, 2nd ed. (Academic, Orlando, 1984).
2. H. H. Kung, Transition Metal Oxides: Surface Chemistry and Catalysis (Elsevier, New York, 1989).
3. (a) Environmental Catalysis, edited by J. N. Armor (American Chemical Society, Washington, D.C., 1994), Vol. 552
4. (b) M. Shelef and R. W. McCabe, Catal. Today 62, 35 (2000)
5. (c) R. M. Ferrizz, T. Egami, and J. M. Vohs, Surf. Sci. 465, 127 (2000).
6. W. F. Schneider, K. C. Hass, M. Miletic, and J. L. Gland, J. Phys. Chem. B 106, 7405 (2002), and references therein.
7. (a) A. Kolmakov, J. Stultz, and D. W. Goodman, J. Chem. Phys. 113, 7564 (2000)
8. (b) C. M. Kim, C.-W. Yi, B. K. Min, A. K. Santra, and D. W. Goodman, Langmuir 18, 5651 (2002).
9. R. Wichtendahl, M. Rodriguez-Rodrigo, U. Hartel, H. Kuhlenbeck, and H.-J. Freund, Phys. Status Solidi A 173, 93 (1999).
10. J. A. Rodriguez, T. Jirsak, J.-Y. Kim, J. Z. Larese, and A. Maiti, Chem. Phys. Lett. 330, 475 (2000).
11. M. Miletic, J. L. Gland, W. F. Schneider, and K. C. Hass, J. Phys. Chem. B 107, 157 (2003).
12. C. Di Valentin, G. Pacchioni, S. Abbet, and U. Heiz, J. Phys. Chem. B 106, 7666 (2002).
13. (a) J. A. Rodriguez, T. Jirsak, M. Pérez, L. González, and A. Maiti, J. Chem. Phys. 114, 4186 (2001)
14. (b) J. A. Rodriguez, M. Pérez, T. Jirsak, L. González, A. Maiti, and J. Z. Larese, J. Phys. Chem. B 105, 5497 (2001).
15. C. Xu, W. S. Oh, Q. Guo, and D. W. Goodman, J. Vac. Sci. Technol. A 14, 1395 (1996).
16. D. C. Sorescu, C. N. Rusu, and J. T. Yates, J. Phys. Chem. B 104, 4408 (2000).
17. J. A. Rodriguez, T. Jirsak, G. Liu, J. Hrbek, J. Dvorak, and A. Maiti, J. Am. Chem. Soc. 123, 9597 (2001).
18. J. A. Rodriguez, Theor. Chem. Acc. 107, 117 (2002).
19. C. Xu, M. Hassel, H. Kuhlenbeck, and H.-J. Freund, Surf. Sci. 258, 23 (1991).
20. (a) S. H. Overbury, D. R. Mullins, D. R. Huntley, and L. Kundakovic, J. Catal. 186, 296 (1999)
21. (b) R. M. Ferrizz, T. Egami, G. S. Wong, and J. M. Vohs, Surf. Sci. 476, 9 (2001).
22. L. G. Tejuca, J. L. G. Fierro, and J. M. D. Táscon, Adv. Catal. 36, 237 (1989).
23. J. Evans and H. Lee, in Topics in Environmental Catalysis, edited by S. V. Rao (Interscience, New York, 2001), pp. 187-214.
24. Symposium on the Characterization of Mixed-Metal Oxide Catalysts: 215th National Meeting of the American Chemical Society, Dallas, Texas (American Chemical Society, Washington, D.C., 1998).
25. A. F. Wells, Structural Inorganic Chemistry (Oxford University Press, New York, 1987).
26. C. Noguera, Physics and Chemistry of Oxide Surfaces (Cambridge University Press, Cambridge, 1996).
27. V. A. Henrich and P. A. Cox, The Surface Chemistry of Metal Oxides (Cambridge University Press, Cambridge, 1994).
28. J. A. Rodriguez, A. Etxeberria, L. González, and A. Maiti, J. Chem. Phys. 117, 2699 (2002).
29. J. A. Rodriguez, J. García, and L. González, Chem. Phys. Lett. 365, 380 (2002).
30. (a) J. A. Rodriguez, J. C. Hanson, S. Chaturvedi, A. Maiti, and J. L. Brito, J. Chem. Phys. 112, 935 (2000)
31. (b) J. Phys. Chem. B 104, 8145 (2000).
32. J. A. Rodriguez, T. Jirsak, L. González, J. Evans, M. Pérez, and A. Maiti, J. Chem. Phys. 115, 10914 (2001).
33. (a) T. L. Barr, J. Vac. Sci. Technol. A 9, 1793 (1991)
34. (b) T. L. Barr and C. R. Brundle, Phys. Rev. B 46, 9199 (1992)
35. (c) M. J. Guittet, J. P. Crocombette, and M. Gautier-Soyer, ibid. 63, 125117 (2001).
36. L.-Q. Wang, K. F. Ferris, G. S. Herman, and M. H. Engelhard, J. Vac. Sci. Technol. A 18, 1893 (2000).
37. L.-Q. Wang, K. F. Ferris, and G. S. Herman, J. Vac. Sci. Technol. A 20, 239 (2002).
38. G. N. Raikar, C. A. Muryn, P. J. Hardman, P. L. Wincott, G. Thornton, D. W. Bullet, and P. Dale, J. Phys.: Condens. Matter 3, S357 (1991).
39. M. Yoshimoto, T. Maeda, K. Shimozono, H. Koinuma, M. Shinohara, O. Ishiyama, and F. Ohtani, Appl. Phys. Lett. 65, 3197 (1994).
40. (a) T. Nishimura, A. Ikeda, H. Namba, T. Morishita, and Y. Kida, Surf. Sci. 421, 273 (1999)
41. (b) A. Ikeda, T. Nishimura, T. Morishita, and Y. Kido, ibid. 433-435, 520 (1999).
42. (a) V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, and R. H. Nobes, Int. J. Quantum Chem. 77, 895 (2000)
43. M. C. Payne, D. C. Allan, T. A. Arias, and J. D. Johannopoulus, Rev. Mod. Phys. 64, 1045 (1992).
44. E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, and G. Borstell, Phys. Rev. B 64, 235417 (2001).
45. D. C. Sorescu and J. T. Yates, J. Phys. Chem. B 102, 4556 (1998).
46. (a) I. Dawson, P. D. Bristowe, M. H. Lee, M. C. Payne, M. D. Segall, and J. M. White, Phys. Rev. B 54, 13727 (1996)
47. (b) P. J. D. Lindan, N. M. Harrison, J. M. Holender, and M. J. Gillan, Chem. Phys. Lett. 261, 246 (1996).
48. (a) J. A. Rodriguez, J. Hrbek, J. Dvorak, T. Jirsak, and A. Maiti, Chem. Phys. Lett. 336, 377 (2001)
49. (b) J. A. Rodriguez, J. Hrbek, Z. Chang, J. Dvorak, T. Jirsak, and A. Maiti, Phys. Rev. B 65, 235414 (2002)
50. (c) J. A. Rodriguez, G. Liu, T. Jirsak, J. Hrbek, Z. Chang, J. Dvorak, and A. Maiti, J. Am. Chem. Soc. 124, 5242 (2002).
51. J. A. Rodriguez and A. Maiti, J. Phys. Chem. B 104, 3630 (2000).
52. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
53. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
54. B. Meyer, J. Padilla, and D. Vanderbilt, Faraday Discuss. 114, 395 (1999).
55. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
56. M. D. Segall, C. J. Pickard, R. Shah, and M. C. Payne, Phys. Rev. B 54, 16317 (1996).
57. K. B. Wiberg and P. R. Rablen, J. Comput. Chem. 14, 1504 (1993).
58. C. N. Rusu and J. T. Yates, J. Phys. Chem. B 104, 1729 (2000).
59. P. A. Redhead, Vacuum 12, 203 (1962).
60. A. Szabo and T. Engel, Surf. Sci. 329, 241 (1995).
61. F. Cora and C. R. A. Catlow, Faraday Discuss. 114, 421 (1999).
62. A. Pojani, F. Finocchi and C. Noguera, Surf. Sci. 442, 179 (1999).
63. In Ref. 22, p. 39.
64. J. Goniakowski and C. Noguera, Surf. Sci. 365, L657 (1996).
65. E. Shustorovich and R. C. Baetzold, Science 227, 876 (1985).
66. J. A. Rodriguez, J. M. Ricart, A. Clotet, and F. Illas, J. Chem. Phys. 115, 454 (2001).
67. J. A. Rodriguez, J. García, and L. González, (unpublished).
68. A. Martínez, J. Nakamura, A. Fujimori, J. Anglada, and F. Garcí-Viesca, (unpublished).
69. G. Liu, J. A. Rodriguez, J. Hrbek, J. Dvorak, and C. H. F. Peden, J. Phys. Chem. B 105, 7762 (2001).
70. G. Lu, A. Linsebigler, and J. T. Yates, J. Phys. Chem. 98, 11733 (1994).
71. (a) G. Pacchioni, A. M. Ferrari, and G. Ierano, Faraday Discuss. 106, 155 (1997)
72. (b) F. Finocchi, J. Goniakowski, and C. Noguera, Phys. Rev. B 59, 5178 (1999).