Challenges in predictive calculations of processes at surfaces: Surface thermodynamics and catalytic reactions

Applied Physics A: Materials Science and Processing

Volumn 69, Issue 5, 1999, Pages 471-480

  Stampfl, C ^a   Kreuzer, H J ^b   Payne, S H ^b   Scheffler, M ^a  

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

^b DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; CATALYSIS; OXIDATION; OXYGEN; RUTHENIUM;

FIRST-PRINCIPLES APPROACH;

REACTION KINETICS;

EID: 0033360167     PISSN: 09478396     EISSN: None     Source Type: Journal    
DOI: 10.1007/s003390051441     Document Type: Article

References (74)

1. See for example, H. Topsoe, M. Boudart, J.K. Nørskov (Eds.): "Frontiers in catalysis: Ammonia synthesis and beyond". Topics in Catal. 1, 185 (1994)
2. A. Gross, M. Scheffler: Phys. Rev. B 57, 2493 (1998)
3. A. Gross: Surf. Sci. Rep. 32, 291 (1998)
4. G.J. Kroes, E.J. Baerends, R.C. Mowrey: Phys. Rev. Lett. 81, 4781 (1998)
5. B. Hammer, K.W. Jacobsen, J.K. Norskov: Phys. Rev. Lett. 70, 3971 (1993)
6. B. Hammer, M. Scheffler, K.W. Jacobsen, J.K. Norskov: Phys. Rev. Lett. 73, 1400 (1994)
7. M. Born, R. Oppenheimer: Ann. Phys. Lpz. 84, 457 (1927)
8. P. Ruggerone, C. Ratsch, M. Scheffler: In Growth and Properties of Ultrathin Epitaxial Layers, ed.by D.A. King, D.P Woodruff, The Chemical Physics of Solid Surfaces, Vol. 8. (Elsevier, Amsterdam 1997), p. 490
9. P. Kratzer, M. Scheffler: to be published.
10. N. Moll, M. Scheffler, E. Pehlke: PHys. Rev. B 58, 4566 (1998)
11. A. Zunger: In Statics and Dynamics of Alloy Phase Transformations, Eds. P.E.A. Turchi, A. Gonis, NATO ASI Series (Plenum Press, New York 1994) p.361
12. H.J. Kreuzer, S.H. Payne: In Computational Methods in Surface Science and Colloid Science, ed. by M. Borowko, Marcel Dekker (1999)
13. H. Pfnür, D. Held, M. Lindroos, D. Menzel: Surf. Sci. 220, 43 (1989)
14. M. Lindroos, H. Pfnür, D. Held, D. Menzel: Surf. Sci. 222, 451 (1989)
15. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, G. Ertl: Phys. Rev. Lett. 77, 3371 (1996)
16. K.L. Kostov, M. Gsell, P. Jakob, T. Moritz, W. Widdra, D. Menzel: Surf. Sci. 394, L138 (1997)
17. Y.D. Kim, S. Wendt, S. Schwegmann, H. Over, G. Ertl: Surf. Sci. 418, 267 (1998)
18. M. Gsell, M. Stichler, P. Jakob, D. Menzel: Israel J. Chem. 38, 339 (1999)
19. P. Piercy, K. De'Bell, H. Pfnür: Phys. Rev. B 45, 1869 (1992)
20. T.E. Madey, H.A. Engelhardt, D. Menzel: Surf. Sci. 48, 304 (1975)
21. L. Surnev, G. Rangelov, G. Bliznakov: Surf. Sci. 159, 299 (1985)
22. C. Stampfl, H.J. Kreuzer, S.H. Payne, H. Pfnür, M. Scheffler: Phys. Rev. Lett. 83 (1999)
23. H.J. Kreuzer, S.H. Payne: In Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces, ed. by W. Rudziński, W.A. Steele, G. Zgrablich, Vol. 104 (Elsevier, Amsterdam 1997) p. 153
24. S.H. Payne, H.J. Kreuzer: Surf. Sci. 399, 135 (1998)
25. N. Troullier, J.L. Martins: Phys. Rev. B 43, 1991 (1993)
26. M. Fuchs, M. Scheffler: Comput. Phys. Commun. 116, 1 (1999); http://www.fhi-berlin.mpg.de/th/fhimd.html
27. R. Stumpf, M. Scheffler: Comput. Phys. Commun. 79, 447 (1994); M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler: Comput. Phys. Commun. 107, 187 (1997); http://www.fhi-berlin.mpg.de/th/ fhimd.html
28. R. Stumpf, M. Scheffler: Comput. Phys. Commun. 79, 447 (1994); M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler: Comput. Phys. Commun. 107, 187 (1997); http://www.fhi-berlin.mpg.de/th/ fhimd.html
29. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais: Phys. Rev. B 46, 6671 (1992)
30. C. Stampfl, M. Scheffler: Phys. Rev. B 54, 2868 (1996); Surf. Sci. 377-379, 808 (1997)
31. C. Stampfl, M. Scheffler: Phys. Rev. B 54, 2868 (1996); Surf. Sci. 377-379, 808 (1997)
32. S. Renisch, R. Schuster, J. Wintterlin, G. Ertl: Phys. Rev. Lett. 82, 3839 (1999)
33. J. Wintterlin, J. Trost, S. Renisch, R. Schuster, T. Zambelli, G. Ertl: Surf. Sci. 394, 159 (1997)
34. T.S. Rahman, A.B. Anton, N.R. Avery, W.H. Weinberg: Phys. Rev. Lett. 51, 1979 (1983)
35. B.G. Johnson, P.M.W. Gill, J.A. Pople: J. Chem. Phys. 98, 5612 (1993)
36. C. Domb: Adv. Phys. 9, 149 (1960)
37. P.A. Rikvold, W. Kinzel, J.D. Gunton, K. Kaski: Phys. Rev. B 28, 2686 (1983)
38. N.C. Bartelt, T.L. Einstein, L.D. Roelofs: Phys. Rev. B 34, 1616 (1986)
39. W. Kinzel, M. Schick: Phys. Rev. B 23, 3435 (1981)
40. N.H. Fuchs: Phys. Rev. B 41, 2173 (1990)
41. Calculations performed with the ASTEK package written by H.J. Kreuzer, S.H. Payne (available from Helix Science Applications, 618 Ketch Harbour Road, Portuguese Cove, N.S. B3V1K1, Canada)
42. A. Böttcher, H. Niehus, S. Schwegmann, H. Over, G. Ertl: J. Phys. Chem. 101, 11 185 (1997)
43. F. Buatier de Mongeot, M. Rocca, A. Cupolillo, U. Valbusa, H.J. Kreuzer, S.H. Payne: J. Chem. Phys. 106, 711 (1997)
44. T. Engel, G. Ertl: J. Chem. Phys. 69 (1978) 1267; Adv. Catal. 28, 1 (1979); The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis, ed. by D.A. King, D.P. Woodruff, Vol. 4 (Elsevier, Amsterdam 1982)
45. T. Engel, G. Ertl: J. Chem. Phys. 69 (1978) 1267; Adv. Catal. 28, 1 (1979); The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis, ed. by D.A. King, D.P. Woodruff, Vol. 4 (Elsevier, Amsterdam 1982)
46. T. Engel, G. Ertl: J. Chem. Phys. 69 (1978) 1267; Adv. Catal. 28, 1 (1979); The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis, ed. by D.A. King, D.P. Woodruff, Vol. 4 (Elsevier, Amsterdam 1982)
47. C.H.F. Peden: In Surface Science of Catalysis: In situ Probes and Reaction Kinetics, ed. by D.J. Dwyer, F.M. Hoffmann (Am. Chem. Soc., Washington, DC 1992)
48. A. Alavi, P. Hu, T. Deutsch, P.L. Silvestrelli, J. Hutter: Phys. Rev. Lett. 80, 3650 (1998)
49. A. Eichler, J. Hafner: Phys. Rev. B 59, 5960 (1999)
50. M. Bonn, S. Funk, C. Hess, D.N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, G. Ertl: Science 285, 1042 (1999)
51. C.H.F. Peden, D.W. Goodman, M.D. Weisel, F.M. Hoffmann: Surf. Sci. 253, 44 (1991)
52. C.H.F. Peden, D.W. Goodman: J. Phys. Chem. 90, 1360 (1986)
53. J. Harris, B. Kasemo: Surf. Sci. 105, L281 (1981)
54. E.W. Kuipers, A. Vardi, A. Danon, A. Amirav: Phys. Rev. Lett. 66, 116 (1991); C.T. Rettner: Phys. Rev. Lett. 69, 383 (1992); C.T. Rettner, D.J. Auerbach: Phys. Rev. Lett. 74, 4551 (1995); C.T. Rettner: J. Chem. Phys. 101, 1529 (1994)
55. E.W. Kuipers, A. Vardi, A. Danon, A. Amirav: Phys. Rev. Lett. 66, 116 (1991); C.T. Rettner: Phys. Rev. Lett. 69, 383 (1992); C.T. Rettner, D.J. Auerbach: Phys. Rev. Lett. 74, 4551 (1995); C.T. Rettner: J. Chem. Phys. 101, 1529 (1994)
56. E.W. Kuipers, A. Vardi, A. Danon, A. Amirav: Phys. Rev. Lett. 66, 116 (1991); C.T. Rettner: Phys. Rev. Lett. 69, 383 (1992); C.T. Rettner, D.J. Auerbach: Phys. Rev. Lett. 74, 4551 (1995); C.T. Rettner: J. Chem. Phys. 101, 1529 (1994)
57. E.W. Kuipers, A. Vardi, A. Danon, A. Amirav: Phys. Rev. Lett. 66, 116 (1991); C.T. Rettner: Phys. Rev. Lett. 69, 383 (1992); C.T. Rettner, D.J. Auerbach: Phys. Rev. Lett. 74, 4551 (1995); C.T. Rettner: J. Chem. Phys. 101, 1529 (1994)
58. C. Stampfl, M. Scheffler: Phys. Rev. Lett. 78, 1500 (1997); J. Vac. Sci. Technol. A 15, 1635 (1997); Surf. Sci. 377-379, 808 (1997); Surf. Sci. 433-435, 119 (1999)
59. C. Stampfl, M. Scheffler: Phys. Rev. Lett. 78, 1500 (1997); J. Vac. Sci. Technol. A 15, 1635 (1997); Surf. Sci. 377-379, 808 (1997); Surf. Sci. 433-435, 119 (1999)
60. C. Stampfl, M. Scheffler: Phys. Rev. Lett. 78, 1500 (1997); J. Vac. Sci. Technol. A 15, 1635 (1997); Surf. Sci. 377-379, 808 (1997); Surf. Sci. 433-435, 119 (1999)
61. C. Stampfl, M. Scheffler: Phys. Rev. Lett. 78, 1500 (1997); J. Vac. Sci. Technol. A 15, 1635 (1997); Surf. Sci. 377-379, 808 (1997); Surf. Sci. 433-435, 119 (1999)
62. W.J. Mitchell, W.H. Weinberg: J. Chem. Phys. 104, 9127 (1996)
63. A. Böttcher, H. Niehus: J. Chem. Phys. 110, 3186 (1999)
64. A. Böttcher, H. Niehus: submitted to Phys. Rev. B
65. A. Böttcher, M. Rogozia, H. Niehus, H. Over, G. Ertl: J. Phys. Chem. B 103, 6267 (1999)
66. D.G. Castner, G.A. Somorjai: Appl. Surf. Sci. 6, 29 (1980)
67. V.A. Bondzie, P. Kleban, D.J. Dwyer: Surf. Sci. 347, 319 (1996)
68. N.A. Saliba, Y.-L. Tsai, C. Panja, B.E. Koel: Surf. Sci. 419, 79 (1999)
69. K.D. Gibson, M. Viste, E.C. Sanchez, S.J. Sibener: J. Chem. Phys. 110, 2757 (1999)
70. K.A. Peterlinz, S.J. Siebener: J. Phys. Chem. 99, 2817 (1995)
71. J. Wider, T. Greber, E. Wetli, T.J. Kreutz, P. Schwaller, J. Osterwalder: Surf. Sci. 417, 301 (1998)
72. T. Greber, J. Wider, E. Wetli, J. Osterwalder: Phys. Rev. Lett. 81, 1654 (1998)
73. B. Chakraborty, S. Holloway, J.K. Nørskov: Surf. Sci. 152-153, 660 (1985)
74. The value of 1.08 eV corresponds to removing (or adding) one of the three on-surface O atoms, in the hep sites of the (2 × 2) surface cell, which binds to two Ru atoms that also share bonds with the subsurface O atom - as opposed to the alternate on-surface hep O atom that binds to only one Ru atom that shares a bond with the subsurface O atom