Effects of coverage on the structures, energetics, and electronics of oxygen adsorption on Ru O2 (110)

Journal of Chemical Physics

Volumn 127, Issue 6, 2007, Pages

  Wang, Hangyao ^a   Schneider, William F ^a,b  

^a University of Notre Dame

^b UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DENSITY FUNCTIONAL THEORY; MOLECULAR INTERACTIONS; OXIDATION; RUTHENIUM COMPOUNDS;

GRADIENT APPROXIMATION; METAL COORDINATION; OXYGEN ADSORPTION; REDUCTANTS;

OXYGEN;

EID: 34547911462     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2752501     Document Type: Article

References (73)

1. H. S. Gandhi, G. W. Graham, and R. W. McCabe, J. Catal. 216, 433 (2003).
2. M. Shelef and R. W. McCabe, Catal. Today 62, 35 (2000).
3. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Phys. Rev. B 73, 165424 (2006).
4. P. A. Carlsson, L. Osterlund, P. Thormahlen, A. Palmqvist, E. Fridell, J. Jansson, and M. Skoglundh, J. Catal. 226, 422 (2004).
5. V. Johánek, M. Laurin, A. W. Grant, B. Kasemo, C. R. Henry, and J. Libuda, Science 304, 1639 (2004).
6. V. P. Zhdanov and B. Kasemo, J. Catal. 220, 478 (2003).
7. S. Johansson, L. Osterlund, and B. Kasemo, J. Catal. 201, 275 (2001).
8. B. L. M. Hendriksen and J. W. M. Frenken, Phys. Rev. Lett. 89, 0461011 (2002).
9. B. L. M. Hendriksen, S. C. Bobaru, and J. W. M. Frenken, Surf. Sci. 552, 229 (2004).
10. G. Zhu, J. Han, D. Y. Zemlyanov, and F. R. Ribeiro, J. Phys. Chem. B 109, 2331 (2005).
11. J. Han, D. Y. Zemlyanov, and F. H. Ribeiro, Surf. Sci. 600, 2752 (2006).
12. W.-X. Li, C. Stampfl, and M. Scheffler, Phys. Rev. Lett. 90, 256102 (2003).
13. M.-L. Bocquet, P. Sautet, J. Cerda, C. I. Carlisle, M. J. Webb, and D. A. King, J. Am. Chem. Soc. 125, 3119 (2003).
14. M.-L. Bocquet, A. Michaelides, D. Loffreda, P. Sautet, A. Alavi, and D. A. King, J. Am. Chem. Soc. 125, 5620 (2003).
15. A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi, and D. A. King, Chem. Phys. Lett. 367, 344 (2002).
16. J. Schnadt, A. Michaelides, J. Knudsen, R. T. Vang, K. Reuter, E. Laesgaard, M. Scheffler, and F. Besenbacher, Phys. Rev. Lett. 96, 146101 (2006).
17. M. Schmid, R. Reicho, A. Stierle, Phys. Rev. Lett. 96, 146102 (2006).
18. A. M. K. Reuter and M. Scheffler, J. Vac. Sci. Technol. A 23, 1487 (2006).
19. J. Gustafson, A. Mikkelsen, M. Borg, Phys. Rev. B 71, 115442 (2005).
20. P. Dudin, A. Barinov, L. Gregoratti, M. Kiskinova, F. Esch, C. Dri, C. Africh, and G. Comelli, J. Phys. Chem. B 109, 13649 (2005).
21. C. H. F. Peden, Surface Science of Catalysis (ACS, New York, 1992), p. 143.
22. H. Over, Y. D. Kim, A. P. Seitsonen, S. Wendt, E. Lundgren, M. Schmid, P. Varga, A. Morgante, and G. Ertl, Science 287, 1474 (2000).
23. J. Wang, C. Y. Fan, K. Jacobi, and G. Ertl, J. Phys. Chem. B 106, 3422 (2002).
24. H. Over and M. Muhler, Prog. Surf. Sci. 72, 3 (2003).
25. Y. D. Kim, A. P. Seitsonen, and H. Over, Surf. Sci. 465, 1 (2000).
26. K. Reuter, D. Frenkel, and M. Scheffler, Phys. Rev. Lett. 93, 116105 (2004).
27. K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001).
28. K. Reuter and M. Scheffler, Phys. Rev. B 68, 045407 (2003).
29. M. Knapp, A. P. Seitsonen, Y. D. Kim, and H. Over, J. Phys. Chem. B 108, 14392 (2004).
30. S. Wendt, A. P. Seitsonen, and H. Over, Catal. Today 85, 167 (2003).
31. Y. D. Kim, A. P. Seitsonen, S. Wendt, J. Wang, C. Fan, K. Jacobi, H. Over, and G. Ertl, J. Phys. Chem. B 105, 3752 (2001).
32. Y. D. Kim, A. P. Seitsonen, and H. Over, Phys. Rev. B 63, 115419 (2001).
33. Z.-P. Liu, P. Hu, and A. Alavi, J. Chem. Phys. 114, 5956 (2001).
34. S. H. Kim and J. Wintterlin, J. Phys. Chem. B 108, 14565 (2004).
35. H. Over, M. Knapp, E. Lundgren, A. P. Seitsonen, M. Schmid, and P. Varga, ChemPhysChem 5, 167 (2004).
36. H. Madhavaram, H. Idriss, S. Wendt, Y.-D. Kim, M. Knapp, H. Over, J. AΒmann, E. Löffler, M. Muhler, J. Catal. 202, 296 (2001).
37. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
38. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
39. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
40. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
41. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
42. J. Haines, J. M. Ĺger, O. Schulte, and S. Hull, Acta Crystallogr., Sect. B: Struct. Sci. 53, 880 (1997).
43. A. A. Bolzan, C. Fong, B. J. Kennedy, and C. Howard, Acta Crystallogr., Sect. B: Struct. Sci. 53, 373 (1997).
44. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
45. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990).
46. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. 36, 354 (2006).
47. Y. D. Kim, S. Schwegmann, A. P. Seitsonen, and H. Over, J. Phys. Chem. B 105, 2205 (2001).
48. K. Jacobi, Y. Wang, and G. Ertl, J. Phys. Chem. B 110, 6115 (2006).
49. G. A. Somorjai, Introduction to Surface Chemistry and Catalysis (Wiley, New York, 1994).
50. K. Reuter and M. Scheffler, Phys. Rev. B 73, 045433 (2006).
51. A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler, Phys. Rev. B 73, 035404 (2006).
52. K. Reuter and M. Scheffler, Phys. Rev. Lett. 90, 046103 (2003).
53. W. D. Ryden, A. W. Lawson, and C. C. Sartain, Phys. Rev. B 1, 1494 (1970).
54. Y. Y. Yeo, L. Vattuone, and D. A. King, J. Chem. Phys. 106, 392 (1997).
55. S. Ovesson, B. I. Lundqvist, W. F. Schneider, and A. Bogicevic, Phys. Rev. B 71, 115406 (2005).
56. H. Tang, A. Van der Ven, and B. L. Trout, Phys. Rev. B 70, 045420 (2004).
57. S. Schwegmann, A. P. Seitsonen, V. De Renzi, H. Dietrich, H. Bludau, M. Gierer, H. Over, K. Jacobi, M. Scheffler, and G. Ertl, Phys. Rev. B 57, 15487 (1998).
58. C. Stampfl and M. Scheffler, Surf. Sci. 433, 119 (1999).
59. H. Over, A. P. Seitsonen, E. Lundgren, M. Schmid, and P. Varga, J. Am. Chem. Soc. 123, 11807 (2001).
60. J. H. Wang, C. Fan, K. Jacobi, and G. Ertl, Surf. Sci. 481, 113 (2001).
61. S. H. Kim, U. A. Paulus, Y. Wang, J. Wintterlin, K. Jacobi, and G. Ertl, J. Chem. Phys. 119, 9729 (2003).
62. P. J. Schmitz and R. J. Baird, J. Phys. Chem. B 106, 4172 (2002).
63. W. F. Schneider, Environmental Catalysis (CRC, Boca Raton, FL, 2005).
64. S. Mulla, N. Chena, L. Cumaranatunge, G. E. Blau, D. Y. Zemlyanov, W. N. Delgass, W. S. Epling, and F. H. Ribeiro, J. Catal. 241, 389 (2006).
65. U. A. Paulus, Y. Wang, H. P. Bonzel, K. Jacobi, and G. Ertl, J. Phys. Chem. B 109, 2139 (2005).
66. R. I. Masel, Principles of Adsorption and Reaction on Solid Surfaces (Wiley, New York, 1996).
67. M. I. Temkin and V. Pyzhev, Acta Physicochim. URSS 12, 217 (1940).
68. J. H. Vleeming, B. F. M. Kuster, and G. B. Marin, Ind. Eng. Chem. Res. 36, 3541 (1997).
69. S. Martinez and I. Stern, Appl. Surf. Sci. 199, 83 (2002).
70. J. Cox, D. Wagman, and V. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1984).
71. A. Lafosse, Y. Wang, and K. Jacobi, J. Chem. Phys. 117, 2823 (2002).
72. A. Böttcher and H. Niehus, Phys. Rev. B 60, 14396 (1999).
73. A. Kokalj, Comput. Mater. Sci. 28, 155 (2003); code available from http://www.xcrysden.org/