Mechanism of efficient carbon monoxide oxidation at Ru(0001)

Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films

Volumn 15, Issue 3, 1997, Pages 1635-1641

  Stampfl, C ^a   Scheffler, M ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADLAYERS; ADSORBED OXYGEN; BOND FORMATION; BONDING REGION; CARBON MONOXIDE OXIDATION; CATALYTIC BEHAVIOR; CLOSE PROXIMITY; CO MOLECULE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRON TRANSFER; EXCHANGE-CORRELATION FUNCTIONALS; GAS PRESSURES; GASPHASE; GENERALIZED GRADIENT APPROXIMATIONS; HIGH RATE; LATTER MECHANISM; PAULI REPULSION; REACTION PATHWAYS; RU(0001); TRANSITION STATE; WEAK ADSORPTION;

ADSORPTION; CARBON MONOXIDE; CATALYTIC OXIDATION; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; MOLECULES; MONOLAYERS; OXYGEN; OXYGEN VACANCIES;

DENSITY FUNCTIONAL THEORY;

EID: 0000102888     PISSN: 07342101     EISSN: None     Source Type: Journal    
DOI: 10.1116/1.580645     Document Type: Article

References (30)

1. T. Engel and G. Ertl, Adv. Catal. 28, 1 (1979).
2. The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis, edited by D. A. King and D. P. Woodruff (Elsevier, Amsterdam, 1982), Vol. 4.
3. C. H. F. Peden, in Surface Science of Catalysis: In Situ Probes and Reaction Kinetics, edited by D. J. Dwyer and F. M. Hoffmann (American Chemical Society, Washington, DC, 1992).
4. C. H. F. Peden, D. W. Goodman, M. D. Weisel, and F. Hoffmann, Surf. Sei. 253, 44 (1991).
5. E. J. Baerends, Prog. Phys. (to be published).
6. J. L. Whitten and H. Yang, Surf. Sci. Rep. 24, 55 (1996).
7. P. H. T. Philipsen, G. te Velde, and E. J. Baerands, Chem. Phys. Lett. 226, 583 (1994).
8. P. Hu, D. A. King, S. Crampin, M.-H. Lee, and M. C. Payne, Chem. Phys. Lett. 230, 501 (1994).
9. B. Hammer, K. W. Jacobson, and J. K. Ndrskov, Phys. Rev. Lett. 70, 3971 (1993).
10. M. R. Pederson, Chem. Phys. Lett. 230, 54 (1994).
11. P. Nachtigall, K. D. Jordan, A. Smith, and H. Jónsson, J. Chem. Phys. (in press).
12. '12 C. Stampfl and M. Scheffler, Phys. Rev. Lett, (to be published).
13. J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16 067 (1992).
14. R. Stumpf and M. Scheffler, Comput. Phys. Commun. 79, 447 (1994).
15. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
16. S. L. Cunningham, Phys. Rev. B 10, 4988 (1974).
17. 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).
18. C. Stampfl and M. Scheffler, Phys. Rev. B 54, 2868 (1996).
19. C. Stampfl, Surf. Rev. Lett. 3, 1567 (1996).
20. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl, Phys. Rev. Lett. 77, 3371 (1996).
21. I. J. Malik and J. Hrbek, J. Vac. Sci. Technol. A 10, 2565 (1992).
22. W. J. Mitchell and W. H. Weinberg, J. Chem. Phys. 104, 9127 (1996).
23. J. Pacansky, U. Wahlgren, and P. S. Bagus, J. Chem. Phys. '62, 2740 (1975).
24. G. W. Coulston and G. L. Haller, J. Chem. Phys. 95, 6932 (1991), and references therein.
25. C. Stampfl and M. Scheffler (unpublished).
26. T. E. Madey, H. A. Engelhardt, and D. Menzel, Surf. Sci. 48, 304 (1975).
27. L. Surnev, G. Rangelov, and G. Bliznakov, Surf. Sci. 159, 299 (1985).
28. -1 as the prefactor which corresponds to a CO gas phase pressure of 16 Torr, and the temperature is taken to be T=500 K.
29. H. Pfnür, P. Feulner, H. A. Engelhardt, and D. Menzel, Chem. Phys. Lett. 59, 481 (1978).
30. 2.