Density functional theory study of CO oxidation on Ru(0001) at low coverage

Journal of Chemical Physics

Volumn 112, Issue 23, 2000, Pages 10564-10570

  Zhang, C J ^a   Hu, P ^a   Alavi, A ^a  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; CHEMISORPTION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OXIDATION; RUTHENIUM; SURFACE PHENOMENA; VACUUM;

DENSITY FUNCTIONAL THEORY (DFT);

CARBON MONOXIDE;

EID: 0033717255     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481690     Document Type: Article

References (38)

1. T. Engel and G. Ertl, Adv. Catal. 28, 1 (1979).
2. G. Ertl, Surf. Sci. 299, 742 (1994).
3. K. H. Allers, H. Pfnür, P. Feulner, and D. Menzel, J. Chem. Phys. 100, 3985 (1994).
4. J. Wintterlin, S. Völkening, J. V. W. Janssens, T. Zambelli, and G. Ertl, Science 278, 1931 (1997).
5. M. Valden, X. Lai, and D. W. Goodman, Science 281, 1647 (1998).
6. T. E. Madey, H. A. Engelhardt, and D. Menzel, Surf. Sci. 48, 304 (1975).
7. H-I Lee and J. M. White, J. Catal. 63, 261 (1980).
8. K. L. Kostov, H. Rauscher, and D. Menzel, Surf. Sci. 278, 62 (1992).
9. C. H. F. Peden and D. W. Goodman, J. Phys. Chem. 90, 1360 (1986).
10. C. H. F. Peden, D. W. Goodman, M. D. Weisel, and F. M. Hoffmann, Surf. Sci. 253, 44 (1991).
11. F. M. Hoffmann, M. D. Weisel, and C. H. F. Peden. Surf. Sci. 253, 59 (1991).
12. F. M. Hoffmann, M. D. Weisel, and C. H. F. Peden, J. Electron Spectrosc. Relat. Phenom. 54/55, 779 (1990).
13. C. Stampfl and M. Scheffler, Phys. Rev. B 54, 2868 (1996).
14. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl, Phys. Rev. Lett. 77, 3371 (1996).
15. C. Stampfl and M. Scheffler, Phys. Rev. Lett. 78, 1500 (1997).
16. C. Stampfl and M. Scheffler, Surf. Sci. 377, 808 (1997).
17. C. Stampfl and M. Scheffler, J. Vac. Sci. Technol. A 15, 1635 (1997).
18. C. J. Zhang, P. Hu, and A. Alavi, J. Am. Chem. Soc. 121, 7931 (1999).
19. A. Alavi, P. Hu, T. Deutsch, P. L. Silvestrelli, and J. Hutter, Phys. Rev. Lett. 80, 3650 (1998).
20. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994); the FEMD code has been built by A. Alavi and T. Deutsch from the code CPMD, Version 3.0, developed by J. Hütter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello, and M. Tuckerman, MPI für Festkorperforschung and IBM Research, 1990-1996.
21. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); A. D. Becke, Phys. Rev. A 38, 3098 (1988).
22. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); A. D. Becke, Phys. Rev. A 38, 3098 (1988).
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
24. B. Narloch, G. Held, and D. Menzel, Surf. Sci. 340, 159 (1995).
25. A. Michaelides, P. Hu, and A. Alavi, J. Chem. Phys. 111, 1343 (1999).
26. R. L. C. Wang, H. J. Kreuzer, and D. Menzel, Z. Phys. Chem. (Munich) 202, 205 (1997).
27. C. Stampfl and M. Scheffler, Isr. J. Chem. 38, 409 (1998).
28. J. Landskron, W. Moritz, B. Narloch, G. Held, and D. Menzel, Surf. Sci. 441, 91 (1999).
29. C. J. Zhang, P. Hu, and M.-H. Lee, Surf. Sci. 432, 305 (1999).
30. D. Sanchez-Portal, E. Attache, and J. M. Soler, Solid State Commun. 95, 685 (1995).
31. I. Mayer, Chem. Phys. Lett. 97, 270 (1983).
32. M. Bonn, S. Funk, C. Hess, D. N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, and G. Ertl, Science 285, 1042 (1999).
33. K. Bleakley and P. Hu, J. Am. Chem. Soc. 121, 7644 (1999).
34. A. Michaelides and P. Hu, J. Am. Chem. Soc. (submitted).
35. C. J. Zhang and P. Hu, J. Am. Chem. Soc. 122, 2134 (2000).
36. Q. Ge, P. Hu, D. A. King, M.-H. Lee, J. A. White, and M. C. Payne, J. Chem. Phys. 106, 1210 (1997).
37. A. Eicher and J. Hafner, Phys. Rev. B 59, 5960 (1999).
38. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).