NO oxidation properties of Pt(111) revealed by ab initio kinetic simulations

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 11, 2005, Pages

  Ovesson, S ^a   Lundqvist, B I ^a   Schneider, W F ^b,c   Bogicevic, A ^b  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b FORD MOTOR COMPANY   (United States)

^c University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NITRIC OXIDE; OXYGEN; PLATINUM;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CATALYST; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; MONTE CARLO METHOD; OXIDATION; TEMPERATURE DEPENDENCE; VACUUM;

EID: 20044396988     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.115406     Document Type: Article

References (31)

1. M. Shelef and R. W. McCabe, Catal. Today 62, 35 (2000).
2. V. I. Parvulescu, P. Grange, and B. Delmon, Catal. Today 46, 233 (1998).
3. N. W. Cant and I. O. Y. Liu, Catal. Today 63, 133 (2000).
4. N. Takahashi, H. Shinjoh, T. Iijima, T. Suzuki, K. Yamazaki, K. Yokata, H. Suzuki, N. Miyoshi, S. Matsumoto, T. Tanizawa, T. Tanaka, S. Tateishi, and K. Kasahara, Catal. Today 27, 63 (1996).
5. E. Fridell, M. Skoglundh, B. Westerberg, S. Johansson, and G. Smedler, J. Catal. 183, 196 (1999).
6. C. Stampfl, H. J. Kreuzer, S. H. Payne, H. Pfnür, and M. Scheffler, Phys. Rev. Lett. 83, 2993 (1999).
7. W. X. Li, C. Stampfl, and M. Scheffler, Phys. Rev. B 65, 075407 (2002).
8. A. Bogicevic, S. Ovesson, P. Hyldgaard, B. I. Lundqvist, H. Brune, and D. R. Jennison, Phys. Rev. Lett. 85, 1910 (2000);
9. S. Ovesson, A. Bogicevic, G. Wahnström, and B. I. Lundqvist, Phys. Rev. B 64, 125423 (2001).
10. P. Ruggerone, C. Ratsch, and M. Scheffler, in Growth and Properties of Ultrathin Epitaxial Layers, edited by D. A. King and D. P. Woodruff (Elsevier Science, Amsterdam, 1997), p. 490.
11. A. Bogicevic, J. Strömquist, and B. I. Lundqvist, Phys. Rev. Lett. 81, 637 (1998);
12. S. Ovesson, A. Bogicevic, and B. I. Lundqvist, Phys. Rev. Lett. ibid. 83, 2608 (1999).
13. P. Kratzer and M. Scheffler, Phys. Rev. Lett. 88, 036102 (2002).
14. A possible exception is the hydrocarbon/Pt(111) system [E. W. Hansen and M. Neurock, J. Catal. 196, 241 (2000)]. However, in that study, the reaction energetics is taken from DF calculations based on small model clusters of the metal surface, which generally lack the accuracy needed for predictive KMC simulation.
15. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), Vol. 11.
16. The accuracy of PW91 for molecular adsorption systems is discussed in B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 59, 7413 (1999).
17. A. Bogicevic and K. C. Hass, Surf. Sci. 506, L237 (2002).
18. H. Jónsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).
19. W. X. Huang and J. M. White, Surf. Sci. 529, 455 (2003).
20. M. E. Bartram, R. G. Windham, and B. E. Koel, Surf. Sci. 184, 57 (1987).
21. C. Ratsch and M. Scheffler, Phys. Rev. B 58, 13 163 (1998).
22. M. Kaburagi and J. Kanamori, J. Phys. Soc. Jpn. 44, 718 (1978).
23. B. C. Stipe, M. A. Rezaei, and W. Ho, J. Chem. Phys. 107, 6443 (1997).
24. J. Wintterlin, R. Schuster, and G. Ertl, Phys. Rev. Lett. 77, 123 (1996).
25. A. F. Voter, Phys. Rev. B 34, 6819 (1986).
26. K. A. Fichthorn and M. Scheffler, Phys. Rev. Lett. 84, 5371 (2000). On this level of complexity, applying this formula is the best that one can do because (i) it ensures that energy is conserved and always amounts to the total pairwise added interaction energy, (ii) it is the only simple choice that introduces no asymmetry between initial and final states of a reaction, and (iii) any inaccuracy in reaction rates brought with it is mitigated by a compensating higher or lower rate in the opposite direction.
27. The prefactor generally approximates to this "universal" value [see V. P. Zhdanov, Surf. Sci. Rep. 12, 183 (1991)
28. and R. Gomer, Rep. Prog. Phys. 53, 917 (1990)], give or take an order of magnitude, the precise value usually being of little significance, as the total rate depends much more strongly on the activation energy, which enters in the exponential. Such values are also obtained in DFT calculations (Ref. 19).
29. The suppression factors were decreased in steps of an order of magnitude until the results in Fig. 3 did not change significantly.
30. D. I Jerdev, J. Kim, M Batzill, and B. E. Koel, Surf. Sci. 498, L91 (2002).
31. L. Olsson, H. Persson, E. Fridell, M. Skoglundh, and B. Andersson, J. Phys. Chem. B 105, 6895 (2001).