Electronic and chemical properties of Pt, Pd and Ni in bimetallic surfaces

Surface Science

Volumn 345, Issue 3, 1996, Pages 347-362

  Rodriguez, José A ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

Ab initio quantum chemical methods; Carbon monoxide; Chemisorption; Metal metal interfaces; Nickel; Palladium; Photoelectron spectroscopy; Platinum

Indexed keywords

CALCULATIONS; CARBON MONOXIDE; CHEMISORPTION; ELECTRONIC PROPERTIES; INTERFACES (MATERIALS); MATHEMATICAL MODELS; NICKEL; PALLADIUM; PHOTOELECTRON SPECTROSCOPY; PHOTOEMISSION; PLATINUM;

AB INITIO SELF CONSISTENT FIELD CALCULATIONS; BIMETALLIC SURFACES; CHARGE REDISTRIBUTION; CHEMICAL PROPERTIES; CLUSTER MODELS; CORE LEVELS; METALLIC BOND; WORK FUNCTION MEASUREMENTS; X RAY ABSORPTION FINE STRUCTURE;

SURFACES;

EID: 0029756302     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)00903-5     Document Type: Article

References (128)

1. J.H. Sinfelt, Bimetallic Catalysts (Wiley, New York, 1983).
2. G.A. Somorjai, Introduction to Surface Chemistry and Catalysis (Wiley, New York, 1994).
3. J.K.A. Clarke, Chem. Rev. 75 (1975) 291.
4. J.A. Rodriguez and D.W. Goodman, Surf. Sci. Rep. 14 (1991).
5. (a) J.A. Rodriguez and D.W. Goodman, J. Phys. Chem. 94 (1990) 5342;
6. (b) D.J. Godbey, F. Garin and G.A. Somorjai, J. Catal. 117 (1989) 144.
7. (a) J. Szanyi, S. Anderson and M.T. Paffett, J. Catal. 149 (1994) 438;
8. (b) C.J. Baddeley, R.M. Ormerod, A.W. Stephenson and R.M. Lambert, J. Phys. Chem. 99 (1995) 5146.
9. M. Alnot, A. Cassuto, J.J. Ehrhardt, A. Slavin and B. Weber, Appl. Surf. Sci. 10 (1982) 85.
10. (a) J.A. Rodriguez and M. Kuhn, J. Phys. Chem. 98 (1994) 11251;
11. (b) T. Hartël, U. Struber and J. Küppers, Thin Solid Films 229 (1993) 163.
12. (a) R.C. Yeates and G.A. Somorjai, Surf. Sci. 134 (1983) 729;
13. (b) M.L. Shek, P.M. Stefan, I. Lindau and W.E. Spicer, Phys. Rev. B 27 (1983) 7277, 7301;
14. (c) M.T. Paffett, C.T. Campbell, T.N. Taylor and S. Srinivasam, Surf. Sci. 154 (1985) 284;
15. (d) J.A. Rodriguez, C.M. Truong and D.W. Goodman, J. Chem. Phys. 96 (1992) 7814.
16. (a) C.Z. Dong, S.M. Shivaprasad, K.-J. Song and T.E. Madey, J. Chem. Phys. 99 (1993) 9172;
17. (b) S.M. Shivaprasad, R.A. Demin and T.E. Madey, Thin Solid Films 163 (1988) 393;
18. (c) R.A. Demin, S.M. Shivaprasad and T.E. Madey, Langmuir 4 (1988) 1104.
19. M. Salmeron, S. Ferrer, M. Jazzar and G.A. Somorjai, Phys. Rev. B 28 (1983) 1158.
20. (a) M.W. Ruckman and M. Strongin, Phys. Rev. B 35 (1987) 487;
21. (b) X.-H. Pan, M.W. Ruckman and M. Strongin, Phys. Rev. B 35 (1987) 3734.
22. M. Romeo, J. Majerus, P. Légaré, N.J. Castellani and D.B. Leroy, Surf. Sci. 238 (1990) 163.
23. P.N. Ross, J. Vac. Sci. Technol. A 10 (1992) 2546.
24. (a) R.W. Judd, M.A. Reichelt, E.G. Scott and R.M. Lambert, Surf. Sci. 185 (1987) 515;
25. (b) R.W. Judd, M.A. Reichelt and R.M. Lambert, Surf. Sci. 198 (1988) 26.
26. A. Linsebigler, G. Lu and J.T. Yates, Surf. Sci. 294 (1993) 284.
27. J.A. Rodriguez and M. Kuhn, J. Chem. Phys. 102 (1995) 4279.
28. (a) M.T. Paffett, A.D. Logan, R.J. Simonson and B.E. Koel, Surf. Sci. 250 (1991) 123;
29. (b) S.H. Overbury and Y.-S. Ku, Phys. Rev. B 46 (1992) 7868;
30. (c) C. Xu and B. Koel, Surf. Sci. 310 (1994) 198.
31. (a) J. Kolaczkiewicz and E. Bauer, Surf. Sci. 314 (1994) 221;
32. (b) N.D. Shinn, B. Kim, A.B. Andrews, J.L. Erkskine, K.J. Jim and T.-H. Kang, Mat. Res. Soc. Symp. Proc. 307 (1993) 167;
33. (c) P. Mikušík and Š. Pick, Chem. Phys. Lett. 215 (1993) 319;
34. (d) S. Pick, Chem. Phys. Lett. 239 (1995) 84.
35. S.-L. Weng and M. El-Batanouny, Phys. Rev. Lett. 44 (1980) 612.
36. W. Schlenk and E. Bauer, Surf. Sci. 93 (1980) 9.
37. G.W. Graham, J. Vac. Sci. Technol. A 4 (1986) 760.
38. R. Wu, Chem. Phys. Lett. 238 (1995) 99.
39. R.A. Campbell, J.A. Rodriguez and D.W. Goodman, Phys. Rev. B 46 (1992) 7077.
40. (a) M.W. Ruckman and M. Strongin, Phys. Rev. B 29 (1984) 7105;
41. (b) M.W. Ruckman, L.Q. Jiang and M. Strongin, J. Vac. Sci. Technol. A 10 (1992) 2551; 11 (1993) 466.
42. (b) M.W. Ruckman, L.Q. Jiang and M. Strongin, J. Vac. Sci. Technol. A 10 (1992) 2551; 11 (1993) 466.
43. P.J. Berlowitz and D.W. Goodman, Langmuir 4 (1988) 1091.
44. R.A. Campbell, J.A. Rodriguez and D.W. Goodman, Surf. Sci. 240 (1990) 71.
45. B.E. Koel, R.J. Smith and P.J. Berlowitz, Surf. Sci. 231 (1990) 325.
46. (a) Y.B. Zhao and R. Gomer, Surf. Sci. 239 (1990) 189;
47. (b) Y.W. Yang, J.C. Lin and T.E. Engel, Surf. Sci. 289 (1993) 267.
48. J.M. Heitzinger, S.C. Gebhard and B.E. Koel, Surf. Sci. 275 (1992) 209.
49. D.R. Baer, C.W. Hubbard and R.L. Gordon, J. Vac. Sci. Technol. A 10 (1992) 2391.
50. J.A. Rodriguez and M. Kuhn, Chem. Phys. Lett. 240 (1995) 435.
51. (a) J. Kolaczkiewicz and E. Bauer, Surf. Sci. 144 (1984) 495;
52. (b) C. Koziol, G. Lilienkamp and E. Bauer, Phys. Rev. B 41 (1990) 3364;
53. (c) S.H. Overbury, P.F. Lyman, D.R. Mullins and N.D. Shinn, Surf. Sci. 339 (1995) 68;
54. (d) P. Maciejewski, W. Wurth, S. Köslmeier, G. Pacchioni and N. Rösch, Surf. Sci. 330 (1995) 156;
55. (e) R.M. Ferrulo and N.J. Castellani, Langmuir, in press.
56. (a) P.J. Berlowitz, J.E. Houston, J.M. White and D.W. Goodman, Surf. Sci. 205 (1988) 1;
57. (b) J.E. Houston, J.M. White, P.J. Feibelman and D.R. Hamann, Phys. Rev. B 38 (1988) 12614.
58. P.J. Berlowitz and D.W. Goodman, Surf. Sci. 187 (1987) 463.
59. J.-W. He, W.-L. Shea, X. Jiang and D.W. Goodman, J. Vac. Sci. Technol. A 8 (1990) 2435.
60. R.A. Campbell, J.A. Rodriguez and D.W. Goodman, Surf. Sci. 256 (1991) 272.
61. J.A. Rodriguez, R.A. Campbell and D.W. Goodman, J. Phys. Chem. 95 (1991) 5716.
62. J. Emsley, The Elements (Clarendon, Oxford, 1990) pp. 125, 137, 141 and 231.
63. M. Dupuis, S. Chin and A. Marquez, in: Relativistic and Electron Correlation Effects in Molecules and Clusters, Ed. G.L. Malli, NATO ASI Series (Plenum, New York, 1992).
64. (a) W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284;
65. (b) P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 270.
66. J.A. Rodriguez, Surf. Sci. 318 (1994) 253.
67. M. Kuhn and J.A. Rodriguez, submitted.
68. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1841.
69. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
70. B. Frick and K. Jacobi, Phys. Rev. B 37 (1988) 4408.
71. M. Kuhn, J.A. Rodriguez and J. Hrbek, in preparation.
72. L.Q. Jiang, M.W. Ruckman and M. Strongin, Phys. Rev. B 39 (1989) 1564.
73. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1986) pp. 24 and 76.
74. (a) F.A. Shunk, Constitution of Binary Alloys: Second Supplement (McGraw-Hill, New York, 1969);
75. (b) R.P. Elliot, Constitution of Binary Alloys: First Supplement (McGraw-Hill, New York, 1965);
76. (c) M. Hansen, Constitution of Binary Alloys, 2nd ed. (McGraw-Hill, New York, 1958).
77. R. Huch and W. Klemm, Z. Anorg. Allgem. Chem. 329 (1964) 123.
78. (a) G. Apai, R.C. Baetzold, P.J. Jupiter, A.J. Viescas and I. Lindau, Surf. Sci. 134 (1983) 122;
79. (b) J.A. Horsley, J. Chem. Phys. 76 (1982) 1451;
80. (c) P.J. Hay, J. Am. Chem. Soc. 103 (1981) 1390;
81. (d) Y. Jeon, J. Chen and M. Croft, Phys. Rev. B 50 (1994) 6555.
82. Y. Jeon, B. Qi, F. Lu and M. Croft, Phys. Rev. B 40 (1989) 1538.
83. R.E. Watson and L.H. Bennett, Phys. Rev. B 15 (1977) 5136.
84. (a) R. Sammynaiken, M. Kuhn and T.K. Sham, Physica B 208/209 (1995) 371;
85. (b) M. Kuhn, R. Sammynaiken and T.K. Sham, Phys. Rev. B, submitted.
86. W.F. Egelhoff, Surf. Sci. Rep. 6 (1987) 253.
87. A.D. McLean and R.S. McLean, At. Data Nucl. Data Tables 26 (1981) 197.
88. J.A. Rodriguez, Surf. Sci. 303 (1994) 366.
89. X. Pan, P.D. Johnson, M. Weinert, R.E. Watson, J.W. Davenport, G.W. Fernando and S.L. Hulbert, Phys. Rev. B 38 (1988) 7850.
90. (a) P. Mikušík and Z. Bastl, Phys. Scr. 41 (1990) 130;
91. (b) S. Pick and P. Mikušík, Chem. Phys. Lett. 208 (1993) 97.
92. M.D. Morse, Chem. Rev. 86 (1986) 1049.
93. (a) E. Miyoshi, Y. Sakai and S. Mori, Chem. Phys. Lett. 113 (1985) 457;
94. (b) O.K. Anderson, Phys. Rev. B 2 (1970) 883.
95. T.K. Sham, Phys. Rev. B 31 (1985) 1903.
96. S.-C. Liu, J.W. Davenport, E.W. Plummer, D.M. Zehner and G.W. Fernando, Phys. Rev. B 42 (1990) 1582
97. M. Strongin, M.W. Ruckman, M. Weinert, R.E. Watson and J.W. Davenport, in: Metallic Alloys, Experimental and Theoretical Perspectives; Proc. NATO Sci. School on Alloys, July (1993), Boca Raton, FL.
98. M. Alnot, V. Gorodetskii, A. Cassuto and J.J. Ehrhardt, Thin Solid Films 151 (1987) 251.
99. (a) N.W. Ashcroft and N.D. Mermin, Solid State Physics (Saunders College, Philadelphia, 1976) ch. 2;
100. (b) C.D. Gellat, H. Ehrenreich and R.E. Watson, Phys. Rev. B 15 (1977) 1613.
101. J.A. Rodriguez, Surf. Sci. 296 (1993) 149.
102. Values estimated using differences in bulk cohesive energies for Pt, Pd and Ni(see Ref. [49] p. 55).
103. (a) J.A. Rodriguez and D.W. Goodman, Science 257 (1992) 897;
104. (b) J.A. Rodriguez, R.A. Campbell and D.W. Goodman, Surf. Sci. 307-309 (1994) 377.
105. (a) M. Kuhn, J.A. Rodriguez, J. Hrbek, A. Bzowski and T.K. Sham, Surf. Sci. 341 (1995) L1011;
106. (b) J.A. Rodriguez and M. Kuhn, Surf. Sci. 330 (1995) L657.
107. (a) A. Pavlovska and E. Bauer, Surf. Sci. 175 (1986) 369;
108. (b) J.W. Niemantsverdriet, P. Dolle, K. Markert and K. Wandelt, J. Vac. Sci. Technol. A 5 (1987) 875.
109. (a) G.W. Graham, Surf. Sci. 171 (1986) L432;
110. (b) T.D. Pope, K. Griffiths and P. Norton, Surf. Sci. 306 (1994) 294.
111. J.A. Rodriguez, J. Phys. Chem. 98 (1994) 5758.
112. D. Prigge, W. Schlenk and E. Bauer, Surf. Sci. 123 (1982) L698.
113. A. Ortega, F.M. Hoffmann and A.M. Bradshaw, Surf. Sci. 119 (1982) 79.
114. (a) M.P. Kiskinova and G.M. Bliznakov, Surf. Sci. 123 (1982) 61;
115. (b) X. Guo and J.T. Yates, J. Chem. Phys. 90 (1989) 6761.
116. (a) N.R. Gleason and D.R. Strongin, Surf. Sci. 295 (1993) 306;
117. (b) J.M. Mundenar, R.H. Gaylord, S.C. Lui, E.W. Plummer, D.M. Zehner, W.K. Ford and L.G. Sneddon, in: Physical and Chemical Properties of Thin Metal Overlayers and Alloy Surfaces, Eds. D.M. Zehner and D.W. Goodman (MRS, Pittsburgh, 1986) p. 59.
118. G. Blyholder, J. Phys. Chem. 68 (1964) 2772; 79 (1975) 756.
119. G. Blyholder, J. Phys. Chem. 68 (1964) 2772; 79 (1975) 756.
120. (a) K. Hermann, P.S. Bagus and C.J. Nelin, Phys. Rev. B 35 (1987) 9467;
121. (b) E.R. Davidson, K.L. Kunze, F.B.C. Machado and S.J. Chakravorty, Acc. Chem. Res. 26 (1993) 628.
122. (a) For CO on transition metal surfaces, the valence d orbitals are actively involved in bonding and the heat of adsorption of the molecule varies between 90 and 20 kcal/mol. On the other hand, for CO on noble metals, the participation of the valence d orbitals in bonding is weak, and the heat of adsorption of CO is relatively small (<20 kcal/mol [81b]).
123. (b) G.A. Somorjai, Introduction to Surface Chemistry and Catalysis (Wiley, New York, 1994) p. 310.
124. (a) E. Shustorovich, R.C. Baetzold and E.L. Muetterties, J. Phys. Chem. 81 (1984) 1966;
125. (b) E. Shustorovich and R.C. Baetzold, Science 227 (1985) 876.
126. (a) The CO 2π* orbitals are located at ∼1.8 eV above the vacuum level ([83b,83c]);
127. (b) E. Lindholm and J. Li, J. Phys. Chem. 92 (1988) 1731;
128. (c) M. Tronc, R. Azria and Y. Lecoat, J. Phys. B 13 (1980) 2327.