A simple rule of thumb for diffusion on transition-metal surfaces

Angewandte Chemie - International Edition

Volumn 45, Issue 42, 2006, Pages 7046-7049

  Nilekar, Anand Udaykumar ^a   Greeley, Jeff ^a   Mavrikakis, Manos ^a  

^a Wisconsin Electric Machines and Power Electronics Consortium   (United States)

Author keywords

Density functional calculations; Diffusion; Heterogeneous catalysis; Transition metals

Indexed keywords

BINDING ENERGY; CATALYSIS; DIFFUSION; PROBABILITY DENSITY FUNCTION;

DIFFUSING SPECIES; LINEAR RELATIONS; TRANSITION METAL SURFACES;

TRANSITION METALS;

EID: 33750612205     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200602223     Document Type: Article

References (46)

1. E. Penev, P. Kratzer, M. Scheffler, Phys. Rev. B 2001, 64, 085401.
2. R. Gomer, Rep. Prog. Phys. 1990, 53, 917.
3. F. U. Renner, A. Stierle, H. Dosch, D. M. Kolb, T. L. Lee, J. Zegenhagen, Nature 2006, 439, 707.
4. J. Wintterlin, S. Volkening, T. V. W. Janssens, T. Zambelli, G. Ertl, Science 1997, 278, 1931.
5. J. Wintterlin, T. Zambelli, J. Trost, J. Greeley, M. Mavrikakis, Angew. Chem. 2003, 115, 2956;
6. Angew. Chem. Int. Ed. 2003, 42, 2850.
7. P. Kamakoti, B. D. Morreale, M. V. Ciocco, B. H. Howard, R. P. Killmeyer, A. V. Cugini, D. S. Sholl, Science 2005, 307, 569.
8. R. F. Sabiryanov, M. I. Larsson, K. J. Cho, W. D. Nix, B. M. Clemens, Phys. Rev. B 2003, 67.
9. J. Tersoff, Appl. Phys. Lett. 2003, 83, 353.
10. J. Greeley, W. P. Krekelberg, M. Mavrikakis, Angew. Chem. 2004, 116, 4396;
11. Angew. Chem. Int. Ed. 2004, 43, 4296.
12. G. Ehrlich, K. Stolt, Annu. Rev. Phys. Chem. 1980, 31, 603.
13. T. T. Tsong, Prog. Surf. Sci. 1980, 10, 165.
14. A. Kapoor, R. T. Yang, C. Wong, Catal. Rev. Sci. Eng. 1989, 31, 129.
15. S. J. Lombardo, A. T. Bell, Surf. Sci. Rep. 1991, 13, 1.
16. T. Alanissila, S. C. Ying, Prog. Surf. Sci. 1992, 39, 227.
17. G. L. Kellogg, Surf. Sci. Rep. 1994, 21.
18. E. G. Seebauer, C. E. Allen, Prog. Surf. Sci. 1995, 49, 265.
19. J. V. Barth, Surf. Sci. Rep. 2000, 40, 75.
20. J. Greeley, M. Mavrikakis, Nat. Mater. 2004, 3, 810.
21. J. K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L. B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, C. J. H. Jacobsen, J. Catal. 2002, 209, 275.
22. Y. Xu, A. V. Ruban, M. Mavrikakis, J. Am. Chem. Soc. 2004, 126, 4717.
23. T. Bligaard, J. K. Nørskov, S. Dahl, J. Matthiesen, C. H. Christensen, J. Sehested, J. Catal. 2004, 224, 206.
24. [19,20] the diffusion TS energy correlates well with both the initial and the final state of the diffusion path, since both of these states and the TS itself are all similar to each other. In contrast, the correlation for the bond-breaking reaction on metals was far better between the TS and the FS, simply because the TS of the bond-breaking event was more like the final state (dissociation products) than the initial state.
25. We estimated the effect of relaxation of the top metal layer in our slabs for the case of N and O diffusion on Ru(0001), both with the equilibrium lattice constant. We observed that the calculated diffusion barrier moves closer to the experimental value, thereby reducing the total error to less than 0.1 eV. We expect that the effect of surface relaxation would be similar for other adsorbate/surface pairs, thus indicating that the trends that we have determined on static surfaces are valid.
26. S. Y. Ohno, K. Yagyuu, K. Nakatsuji, F. Komori, Surf. Sci. 2004, 554, 183.
27. B. Hammer, L. B. Hansen, J. K. Nørskov, Phys. Rev. B 1999, 59, 7413.
28. J. Greeley, J. K. Nørskov, M. Mavrikakis, Annu. Rev. Phys. Chem. 2002, 53, 319.
29. M. Mavrikakis, B. Hammer, J. K. Nørskov, Phys. Rev. Lett. 1998, 81, 2819.
30. J. Neugebauer, M. Scheffler, Phys. Rev. B 1992, 46, 16067.
31. D. Vanderbilt, Phys. Rev. B 1990, 41, 7892.
32. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 13, 5188.
33. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
34. J. A. White, D. M. Bird, Phys. Rev. B 1994, 50, 4954.
35. G. Kresse, J. Furthmuller, Comput. Mater. Sci. 1996, 6, 15.
36. M. V. Bollinger, K. W. Jacobsen, J. K. Nørskov, Phys. Rev. B 2003, 67, 085410.
37. G. Henkelman, B. P. Uberuaga, H. Jónsson, J. Chem. Phys. 2000, 113, 9901.
38. M. T. Martin, J. B. Hudson, J. Vac. Sci. Technol. 1978, 15, 474.
39. A. P. Graham, F. Hofmann, J. P. Toennies, G. P. Williams, C. J. Hirschmugl, J. Ellis, J. Chem. Phys. 1998, 108, 7825.
40. A. Vonoertzen, H. H. Rotermund, S. Nettesheim, Chem. Phys. Lett. 1992, 199, 131.
41. E. G. Seebauer, L. D. Schmidt, Chem. Phys. Lett. 1986, 123, 129.
42. T. Zambelli, J. Trost, J. Wintterlin, G. Ertl, Phys. Rev. Lett. 1996, 76, 795.
43. B. J. Hinch, J. W. M. Frenken, G. Zhang, J. P. Toennies, Surf. Sci. 1991, 259, 288.
44. G. L. Kellogg, J. Chem. Phys. 1985, 83, 852.
45. S. Renisch, FU Berlin, 1999.
46. J. C. Dunphy, P. Sautet, D. F. Ogletree, O. Dabbousi, M. B. Salmeron, Phys. Rev. B 1993, 47, 2320.