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Application of Band-Structure Calculations to Chemisorption

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Theoretical Aspects of Heterogeneous Catalysis

Part of the book series: Van Nostrand Reinhold Catalysis Series ((NRECSES))

Abstract

This chapter is aimed at illustrating the point that theory has an important role to play in catalysis. This role is growing, but is not separated from experiment. In a general sense, one may justifiably argue that theory is not just paper and pencil or even computer exercises, but encompasses well thought-out and carefully analyzed experiments. In this definition all scientists practice their own form of theory. Rather than addressing this broader scope, some particular computational approaches will be emphasized in this chapter. A computational approach involving tight-binding band structure calculations will be the focus of attention in this paper. We will not discuss the area of cluster calculations that have been used to model chemisorption. This extended-Hückel version of tight-binding calculations has been applied to chemisorption in other studies.1–3 We also note that the computational studies discussed here have been applied to a range of problems in a complementary fashion with various analytical models.4

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References

  1. Fassaert, DJ.M., van der Avoird, A., Surf. Sci. 55: 291 (1976).

    Article  CAS  Google Scholar 

  2. Saillard, J.-Y., Hoffmann, R., J. Am. Chem. Soc. 106: 2006 (1984). (b) Sung, S.S., Hoffmann, R., J. Am. Chem. Soc. 107: 578 (1985). (c) Silvestre, J., Hoffmann, R., Langmuir 1: 621 (1986). (d) Zheng, C., Apeloig, Y., Hoffmann, R. (unpublished), (e) Sung, S.-S., Hoffmann, R., Thiel, P.A., J. Phys. Chem. 90: 1380 (1986).

    Article  CAS  Google Scholar 

  3. Minot, C., Van Hove, M.A., Somorjai, G.A., Surf. Sci. 127: 441 (1982).

    Article  Google Scholar 

  4. Shustorovich, E., Baetzold, R.C., J. Am. Chem. Soc. 102: 5989 (1980). (b) Shustorovich, E., Solid State Commun. 44: 567 (1982). (c) Shustorovich, E., J. Phys. Chem. 86: 3114 (1982). (d) Shustorovich, E., Baetzold, R.C., Appl. Surf. Sci. 11: 693 (1982). (e) Shustorovich, E., J. Phys. Chem. 87: 14 (1983). (f) Shustorovich, E., J. Phys. Chem. 88: 1927, 3490 (1984). (g) Shustorovich, E., Baetzold, R.C., Muetterties, E., J. Phys. Chem. 87: 1100 (1983). (h) Shustorovich, E., J. Am. Chem. Soc. 106: 6479 (1984). (i) Shustorovich, E., Surf Sci. 150: L115 (1985). (j) Shustorovich, E., Solid State Commun. 38: 493 (1981). (k) Shustorovich, E., Surf Sci. Rep. 6: 1 (1986).

    Article  CAS  Google Scholar 

  5. Keulks, G.W., J. Catal. 19: 232 (1970).

    Article  CAS  Google Scholar 

  6. Biloen, P., Sachtier, W.M.H., Adv. Catal. 30: 165 (1981).

    Article  CAS  Google Scholar 

  7. Anderson, J.R., Kemball, C., Proc. Royal Soc. (London), Sec. A 223: 361 (1954).

    Article  CAS  Google Scholar 

  8. Theory of Chemisorption (J.R. Smith, ed.). West Berlin: Springer-Verlag, 1980. (b) Solid State Physics (F. Seitz and D. Turnbull, eds.). New York: Academic Press, 1980, Vol. 35.

    Google Scholar 

  9. Hoffmann, R., J. Chem. Phys. 39: 1397 (1963).

    Article  CAS  Google Scholar 

  10. Clementi, E., Raimondi, D.L., J. Chem. Phys. 38: 2686 (1963). (b) Basch, H., Gray, H.B., Theoret. Chim. Acta (Berlin) 4: 367 (1966).

    Article  CAS  Google Scholar 

  11. Imamura, I., J. Chem. Phys. 52: 3168 (1970).

    Article  CAS  Google Scholar 

  12. Baetzold, R.C., Solid State Commun. 44: 781 (1982). (b) Baetzold, R.C., J. Phys. Chem. 87: 3858 (1983).

    Article  CAS  Google Scholar 

  13. Baetzold, R.C., Hamilton, J.F., Prog. Solid State Chem. 15: 1 (1983).

    Article  CAS  Google Scholar 

  14. Baetzold, R.C., J. Am. Chem. Soc. 103: 6116 (1981).

    Article  CAS  Google Scholar 

  15. Varma, C.M., Wilson, A.J., Phys. Rev. B 22: 3795 (1980).

    Article  CAS  Google Scholar 

  16. Hodge, L., Watson, R.E., Ehrenreich, H., Phys. Rev. B 5: 3953 (1972).

    Article  Google Scholar 

  17. Hoffmann, R., Acc. Chem. Res. 4: 1 (1971).

    Article  CAS  Google Scholar 

  18. An interesting discussion of interaction mechanisms is found in Ref. 2a.

    Google Scholar 

  19. Shustorovich, E., Baetzold, R.C., Muetterties, E.L., J. Phys. Chem. 87: 1100 (1983).

    Article  CAS  Google Scholar 

  20. Citrin, P.H., Wertheim, G.K., Phys. Rev. B 27: 3176 (1983). (b) Feibelman, P.J., Hamann, D.R., Solid State Commun. 31: 413 (1979). (c) Citrin, Ph.H., Wertheim, G.K., Baer, Y., Phys. Rev. Lett. 41: 1425 (1978).

    Article  CAS  Google Scholar 

  21. Desjonqueres, M.C., Spanjaard, D., Lassailly, Y., Guillot, C., Solid State Commun. 34: 807 (1980).

    Article  CAS  Google Scholar 

  22. Van der Veen, J.J., Himpsel, F.J., Eastman, D.E., Phys. Rev. B 25: 7388 (1982).

    Article  Google Scholar 

  23. Wertheim, G.K., Citrin, P.H., van der Veen, J.F., Phys. Rev. B 30: 4343 (1984).

    Article  CAS  Google Scholar 

  24. Duc, T.M., Guillott, C., Lasailly, Y., Jugnet, Y., Vedrine, J.C., Phys. Rev. Lett. 43: 789 (1970).

    Article  Google Scholar 

  25. Heimann, P., van der Veen, J.F., Eastman, D.E., Solid State Commun. 38: 595 (1981).

    Article  CAS  Google Scholar 

  26. Apai, G., Baetzold, R.C., Jupiter, P.J., Viescas, A.J., Lindau, L, Surf. Sci. 134: 122 (1983).

    Article  CAS  Google Scholar 

  27. Duckers, K., Bonzel, H.P., Wesner, D.A., Surf. Sci. 166: 141 (1986).

    Article  Google Scholar 

  28. van der Veen, J.F., Himpsel, V.J., Eastman, D.E., Phys. Rev. Lett. 44: 189 (1980); 44: 553 (1980).

    Article  Google Scholar 

  29. Citrin, P.H., Wertheim, G.K., Baer, Y., Phys. Rev. Lett. 41: 1425 (1978).

    Article  CAS  Google Scholar 

  30. Holzl, J., Schulte, F.K., Solid Surface Physics. West Berlin: Springer-Verlag, 1979, pp. 1–150.

    Book  Google Scholar 

  31. Erley, W., Surf Sci. 94: 281 (1980).

    Article  CAS  Google Scholar 

  32. Dedieu, A., Strich, A., Inorg. Chem. 18: 2940 (1979). (b) Sevin, A., Nouv. J. Chim. 5: 233 (1981). (c) Blomberg, M.R.A., Siegbahn, P.E.M., J. Chem. Phys. 78: 986 (1983). (d) Goldberg, K.J., Hoffman, D.M., Hoffmann, R., Inorg. Chem. 21: 3863 (1982).

    Article  CAS  Google Scholar 

  33. Muetterties, E.L., Stein, J., Chem. Rev. 79: 479 (1979).

    Article  CAS  Google Scholar 

  34. Shinn, N.D., Madey, T.E., Phys. Rev. Lett. 53: 2481 (1984). (b) Shinn, N.D., Madey, T.E., J. Chem. Phys. 83: 5928 (1985). (c) Shinn, N.D., Madey, T.E., Phys. Rev. B 33: 1464 (1986). (d) Benndorf, C., Kruger, B., Thieme, F., Surf Sci. 163: L675 (1985).

    Article  CAS  Google Scholar 

  35. Whitman, L.J., Bartosch, C.E., Ho, W., Strasser, G., Grunze, M., Phys. Rev. Lett. 56: 1984 (1986).

    Article  CAS  Google Scholar 

  36. Broden, G., Rhodin, T.N., Brucker, C., Benbow, R., Hurych, Z., Surf Sci. 59: 593 (1976). (b) Andreoni, W., Varmn, CM., Phys. Rev. B 23: 437 (1981).

    Article  CAS  Google Scholar 

  37. Horn, K., DiNardo, J., Eberhardt, W., Freund, H.-J., Plummer, E.W., Surf. Sci. 118: 465 (1982).

    Article  CAS  Google Scholar 

  38. Anton, A.B., Avery, N.R., Toby, B.H., Weinberg, W.H., J. Electron Spectrosc. Rel. Phenom. 29: 181 (1983).

    Article  CAS  Google Scholar 

  39. Depaola, R.A., Hoffmann, F.M., Chem. Phys. Lett. 128: 343 (1986).

    Article  CAS  Google Scholar 

  40. Blyholder, G., J. Phys. Chem. 68: 2772 (1964).

    Article  CAS  Google Scholar 

  41. Steininger, H., Lehwald, S., Ibach, H., Surf Sci. 123: 264 (1982). (b) Poelsema, B., Palmer, R.L., Comsa, G., Surf Sci. 123: 152 (1982).

    Article  CAS  Google Scholar 

  42. Baetzold, R.C., Phys. Rev. B 30: 6870 (1984).

    Article  CAS  Google Scholar 

  43. Gavin, R.M., Reutt, J., Muetterties, E.L., Proc. Nat. Acad. Sci. U.S.A. 78: 3981 (1981).

    Article  CAS  Google Scholar 

  44. Baetzold, R.C., J. Am. Chem. Soc. 105: 4271 (1983).

    Article  CAS  Google Scholar 

  45. Bau, R., Teller, R.G., Kirtley, S.W., Koetzle, T., Acc. Chem. Res. 12: 176 (1979).

    Article  CAS  Google Scholar 

  46. Δφ ≃ eΔ(P z\z\dz2).

    Google Scholar 

  47. Wittrig, T.S., Szuromi, P.D., Weinberg, W.H., J. Chem. Phys. 76: 3305 (1982).

    Article  CAS  Google Scholar 

  48. Muetterties, E.L., Chem. Soc. Rev. (London) 11: 283 (1982). (b) Friend, CM., Muetterties, E.L., J. Am. Chem. Soc. 103: 773 (1981). (c) Beno, M.A., Williams, J.M., Tachikawa, M., Muetterties, E.L., J. Am. Chem. Soc. 103: 1503 (1981).

    Article  CAS  Google Scholar 

  49. Buchanan, J.M., Stryker, J.M., Bergman, R.G., J. Am. Chem. Soc. 108: 1537 (1986).

    Article  CAS  Google Scholar 

  50. Crabtree, R.H., Chem. Rev. 85: 245 (1985).

    Article  CAS  Google Scholar 

  51. Janowicz, A.H., Bergman, R.G., J. Am. Chem. Soc. 104: 352 (1982); 105: 3929 (1983).

    Article  CAS  Google Scholar 

  52. Rabaá, H., Saillard, J.-Y., Hoffmann, R., J. Am. Chem. Soc. 108: 4327 (1986).

    Article  Google Scholar 

  53. Lichtenberger, D.L., Kellogg, G.E., J. Am. Chem. Soc. 108: 2560 (1986).

    Article  CAS  Google Scholar 

  54. Szuromi, P.D., Engstrom, J.R., Weinberg, W.H., J. Phys. Chem. 80: 508 (1984); 2497 (1985).

    Article  CAS  Google Scholar 

  55. Burwell, Jr., R.L., Catal. Rev. 7: 25 (1972).

    Article  CAS  Google Scholar 

  56. Dalmon, J.A., Mirodatos, C., J. Mol. Catal. 25: 161 (1984).

    Article  CAS  Google Scholar 

  57. Frennet, A., Catal. Rev. 10: 37 (1974).

    Article  CAS  Google Scholar 

  58. Zaera, F., Somorjai, G.A., J. Phys. Chem. 89: 3211 (1985).

    Article  CAS  Google Scholar 

  59. Davis, S.M., Somorjai, G.A., J. Phys. Chem. 87: 1545 (1983).

    Article  CAS  Google Scholar 

  60. Lebrilla, C.B., Maier, W.F., J. Am. Chem. Soc. 108: 1606 (1986).

    Article  CAS  Google Scholar 

  61. Albert, M.A., Sneddon, L.G., Eberhardt, W., Greuter, F., Gustafosson, T., Plummer, E.W., Surf. Sci. 120: 19 (1982).

    Article  CAS  Google Scholar 

  62. Baro, W.M., Ibach, H., J. Chem. Phys. 74: 4194 (1981).

    Article  CAS  Google Scholar 

  63. Demuth, J.E., Surf. Sci. 84: 315 (1979).

    Article  CAS  Google Scholar 

  64. Kesmodel, L.L., DuBois, L.H., Somorjai, G.A., J. Chem. Phys. 70: 2180 (1979).

    Article  CAS  Google Scholar 

  65. Felter, T.E., Weinberg, W.H., Surf. Sci. 103: 265 (1981).

    Article  CAS  Google Scholar 

  66. Gates, J.A., Kesmodel, L.L., Surf Sci. 120: L461 (1982).

    Article  CAS  Google Scholar 

  67. Chesters, M.A., McDougall, G.S., Pemble, M.E., Sheppard, N., Appl. Surf. Sci. 22: 369 (1985).

    Article  Google Scholar 

  68. Stuve, E.M., Madix, R.J., J. Phys. Chem. 89: 105 (1985).

    Article  CAS  Google Scholar 

  69. Hiett, P.J., Flores, F., Grout, P.J., March, N.H., Martin-Rodero, A., Senatore, G., Surf Sci. 140: 400 (1984).

    Article  CAS  Google Scholar 

  70. Backx, C., DeGroot, C.P.M., Biloen, P., Appl. Surf. Sci. 6: 256 (1980).

    Article  CAS  Google Scholar 

  71. Nyberg, C., Tengstal, C.G., Andersson, S., Holmes, M.W., Chem. Phys. Lett. 87: 87 (1984).

    Article  Google Scholar 

  72. Sheppard, N., J. Electron Spectrosc. Rel. Phenom. 38: 175 (1986).

    Article  CAS  Google Scholar 

  73. Blizzard, A.C., Santry, C.P., J. Am. Chem. Soc. 90: 5749 (1968).

    Article  CAS  Google Scholar 

  74. Stohr, J., Sette, F., Johnson, A.L., Phys. Rev. Lett. 53: 1684 (1984).

    Article  CAS  Google Scholar 

  75. Salmeron, M., Somorjai, G.A., J. Phys. Chem. 86: 341 (1982).

    Article  CAS  Google Scholar 

  76. Baetzold, R.C., Langmuir 3: 189 (1987).

    Article  CAS  Google Scholar 

  77. Stohr, J., Gland, J.L., Kollin, E.B., Koestner, R.J., Johnson, A.L., Muetterties, E.L., Sette, E.L., Phys. Rev. Lett. 53: 2161 (1984).

    Article  Google Scholar 

  78. Wexler, R.M., Ph.D. Thesis, University of California, Berkeley, 1983.

    Google Scholar 

  79. Soma, Y., Bull. Chem. Soc. Jpn. 50: 2119 (1977).

    Article  CAS  Google Scholar 

  80. Itoh, K., Tsukada, M., Koyama, T., Kobayashi, Y., J. Phys. Chem. 90: 5286 (1986).

    Article  CAS  Google Scholar 

  81. Yahuda, H., Tatsumi, K., Nakamura, A., Acc. Chem. Res. 18: 120 (1985).

    Article  Google Scholar 

  82. Baetzold, R.C., Surf Sci. 150: 193 (1985). (b) Baetzold, R.C., J. Chem. Phys. 82: 5724 (1985). (c) Baetzold, R.C, Shustorovich, E.M., Surf. Sci. 165: L41 (1986). (d) For an analytic model development of this method, see Ref. 83.

    Article  CAS  Google Scholar 

  83. Shustorovich, E.M., Surf Sci. 163: L645, L730 (1985). (b) Shustorovich, E.M., J. Am. Chem. Soc. 106: 6479 (1984).

    Article  CAS  Google Scholar 

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© 1990 Van Nostrand Reinhold

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Baetzold, R.C. (1990). Application of Band-Structure Calculations to Chemisorption. In: Theoretical Aspects of Heterogeneous Catalysis. Van Nostrand Reinhold Catalysis Series. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-9882-3_11

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  • DOI: https://doi.org/10.1007/978-94-010-9882-3_11

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-9884-7

  • Online ISBN: 978-94-010-9882-3

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