Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface

Physical Review Letters

Volumn 86, Issue 4, 2001, Pages 664-667

  Henkelman, Graeme ^a   Jónsson, Hannes ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ATOMS; BINDING ENERGY; CATALYSIS; DISSOCIATION; HYDROGEN BONDS; IRIDIUM; METHANE; MOLECULAR BEAMS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

DISSOCIATIVE ADSORPTION; LONG RANGE DISPERSION INTERACTION; MINIMUM ENERGY PATH; SURFACE RELAXATION;

ADSORPTION;

EID: 0342972907     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.86.664     Document Type: Article

References (40)

1. A. C. Luntz and D. S. Bethune, J. Chem. Phys. 90, 1274 (1989).
2. C. B. Mullins and W. H. Weinberg, J. Chem. Phys. 92, 4508 (1990).
3. M. C. McMaster and R. J. Madix, J. Chem. Phys. 98, 9963 (1993).
4. R. W. Verhoef, D. Kelly, C. B. Mullins, and W. H. Weinberg, Surf. Sci. 325, 93 (1995).
5. P. M. Holmblad, J. Wambach, and I. Chorkendorff, J. Chem. Phys. 102, 8255 (1995).
6. D. C. Seets, C. T. Reeves, B. A. Ferguson, M. C. Wheeler, and C. B. Mullins, J. Chem. Phys. 107, 10229 (1997).
7. A. V. Walker and D. A. King, Phys. Rev. Lett. 82, 5156 (1999).
8. H. Burghgraef, A. P. J. Jansen, and R. A. van Santen, Surf. Sci. 324, 345 (1995).
9. P. Kratzer, B. Hammer, and J. K. Nørskov, J. Chem. Phys. 105, 5595 (1996).
10. C-T. Au et al. J. Catal. 185, 12 (1999).
11. J. Harris et al., Phys. Rev. Lett. 67, 652 (1991).
12. V. A. Ukraintsev and I. Harrison, J. Chem. Phys. 101, 1564 (1994).
13. A. C. Luntz, J. Chem. Phys. 102, 8264 (1995).
14. G. Mills, H. Jónsson, and G. K. Schenter, Surf. Sci. 324, 305 (1995).
15. G. Mills, G. K. Schenter, D. Makarov, and H. Jónsson, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998), p. 405.
16. J. P. Perdew, in Electronic Structure of Solids, edited by P Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991).
17. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
18. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 16 (1996); Phys. Rev. B 55, 11 169 (1996).
19. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 16 (1996); Phys. Rev. B 55, 11 169 (1996).
20. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 16 (1996); Phys. Rev. B 55, 11 169 (1996).
21. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14251 (1994); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 16 (1996); Phys. Rev. B 55, 11 169 (1996).
22. H. Jónsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations (Ref. [15]), p. 385.
23. G. Henkelman and H. Jónsson, J. Chem. Phys. (to be published).
24. G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999).
25. S. Dahl et al., Phys. Rev. Lett. 83, 1814 (1999).
26. M. Mavrikakis, B. Hammer, and J. K. Nørskov, Phys. Rev. Lett. 81, 2819 (1998).
27. I. M. Ciobîca et al., J. Phys. Chem. 104, 3364 (2000).
28. D. A. McCormack et al., Phys. Rev. Lett. 82, 1410 (1999).
29. E. Zaremba and W. Kohn, Phys. Rev. B 13, 1769 (1977).
30. G. Vidali, G. Ihm, H-Y. Kim, and M. W. Cole, Surf. Sci. Rep. 12, 133 (1991).
31. N. R. Hill, M. Haller, and V. Celli, Chem. Phys. 73, 363 (1982).
32. H. Jónsson and J. H. Weare, Surf. Sci. 181, 495 (1987); J. Chem. Phys. 86, 3711 (1987).
33. H. Jónsson and J. H. Weare, Surf. Sci. 181, 495 (1987); J. Chem. Phys. 86, 3711 (1987).
34. R. Ahlrichs, R. Penco, and G. Scoles, Chem. Phys. 19, 119 (1977).
35. m in the damping function was taken to be 6 Å, analogous to Ref. [29].
36. Damped dispersion accounts for correlation and should be added to Hartree-Fock results. Here, the DFT calculations already include semilocal dispersion, so some double counting of correlation will occur in the region between the well minimum (where DFT/PW91 gives negligible correlation) and the saddle point (where the damped dispersion has become negligible).
37. C. Hall and R. N. Perutz, Chem. Rev. 96, 3125 (1996).
38. K. Svensson et al., Phys. Rev. Lett. 83, 124 (1999); L. Bengtsson, K. Svensson, M. Hassel, J. Bellman, M. Persson, and S. Andersson, Phys. Rev. B 61, 16921 (2000).
39. K. Svensson et al., Phys. Rev. Lett. 83, 124 (1999); L. Bengtsson, K. Svensson, M. Hassel, J. Bellman, M. Persson, and S. Andersson, Phys. Rev. B 61, 16921 (2000).
40. D. S. Sholl, Langmuir 14, 862 (1998).