Including lateral interactions into microkinetic models of catalytic reactions

Journal of Chemical Physics

Volumn 127, Issue 19, 2007, Pages

  Hellman, A ^a,b   Honkala, K ^c,d  

^a HALDOR TOPSØE A S   (Denmark)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^c TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^d UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; AMMONIA; MATHEMATICAL MODELS; MONTE CARLO METHODS; SYNTHESIS (CHEMICAL);

AMMONIA SYNTHESIS; LATERAL INTERACTIONS; MICROKINETIC;

CATALYST ACTIVITY;

EID: 36348942302     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2790885     Document Type: Article

References (26)

1. The Microkinetics of Heterogeneous Catalysis, edited by, J. A. Dumesic, D. F. Rudd, L. M. Aparicio, J. E. Rekoske, and, A. A. Trivino, (ACS, Washington, DC, 1993).
2. P. Stoltze, Prog. Surf. Sci. 65, 65 (2000).
3. T. Askgaard, J. K. Nørskov, C. V. Ovesen, and P. Stoltze, J. Catal. 156, 229 (1995).
4. J. Greeley and M. Mavrikakis, J. Am. Chem. Soc. 126, 3910 (2004).
5. S. Kandoi, J. Greeley, M. A. Sanchez-Castillo, S. T. Evans, A. A. Gokhale, J. A. Dumesic, and M. Mavrikakis, Top. Catal. 37, 17 (2006).
6. C. V. Ovesen, B. S. Clausen, B. S. Hammershøi, G. Steffensen, T. Askgaard, I. Chorkendorff, J. K. Nørskov, P. B. Rasmussen, P. Stoltze, and P. Taylor, J. Catal. 158, 170 (1996).
7. S. Linic and M. A. Barteau, J. Am. Chem. Soc. 125, 4034 (2003).
8. C. Stegelmann, N. C. Schiødt, C. T. Campbell, and P. Stoltze, J. Catal. 221, 630 (2004).
9. P. Stoltze, Phys. Scr. 36, 824 (1987).
10. K. Honkala, A. Hellman, I. N. Remediakis,. Logadóttir, A. Carlsson, S. Dahl, C. H. Christensen, and J. K. Nørskov, Science 307, 555 (2005).
11. A. Hellman, K. Honkala, I. N. Remediakis,. Logadóttir, A. Carlsson, S. Dahl, C. H. Christensen, and J. K. Nørskov, Surf. Sci. 600, 4264 (2006).
12. V. P. Zhdanov, Elementary Physicochemical Processes on Solid Surfaces (Plenum, New York, 1991).
13. H. C. Kang and W. H. Weinberg, Chem. Rev. (Washington, D.C.) 95, 667 (1995).
14. K. Reuter and M. Scheffler, Phys. Rev. B 73, 045433 (2006).
15. K. Reuter, D. Frenkel, and M. Scheffler, Phys. Rev. Lett. 93, 116105 (2004).
16. V. P. Zhdanov, Surf. Sci. Rep. 45, 231 (2002).
17. D. J. Liu and J. W. Evans, Multiscale Model. Simul. 4, 424 (2005).
18. T. L. Hill, An introduction to statistical thermodynamics (Dover, New York, 1960).
19. V. P. Zhdanov, Surf. Sci. 111, 63 (1981).
20. T. Bligaard, J. K. Nørskov, S. Dahl, J. Matthiesen, and C. H. Christensen, J. Catal. 224, 206 (2004).
21. D. P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, Cambridge, 2000).
22. A. J. Ramirez-Pastor, T. P. Eggarter, V. D. Pereyra, and J. L. Riccardo, Phys. Rev. B 59, 11027 (1999).
23. M. Dávila, F. Romá, J. L. Riccardo, and A. J. Ramirez-Pastor, Surf. Sci. 600, 2011 (2006).
24. S. Dahl,. Logadóttir, R. C. Egeberg, J. H. Larsen, E. Törnqvist, I. Chorkendorff, and J. K. Nørskov, Phys. Rev. Lett. 83, 1814 (1999).
25. S. Helveg, C. Lopez-Cartes, J. Sehested, P. L. Hansen, B. S. Clausen, J. R. Rostrup-Nielsen, F. Abild-Pedersen, and J. K. Nørskov, Nature (London) 427, 426 (2004).
26. R. T. Vang, K. Honkala, S. Dahl, E. K. Vestergaard, J. Schnadt, E. Lgsgaard, B. S. Clausen, J. K. Nørskov, and F. Besenbacher, Nat. Mater. 4, 160 (2005).