Electronic and chemical properties of Pd in bimetallic systems: Interaction of Pd with Rh(111)

Surface Science

Volumn 365, Issue 3, 1996, Pages

  Rodriguez, José A ^a   Kuhn, Mark ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Carbon monoxide; Metal metal interfaces; Palladium; Photoelectron spectroscopy; Rhodium; Thermal desorption spectroscopy

Indexed keywords

BIMETALS; BINDING ENERGY; CARBON MONOXIDE; CHEMISORPTION; DESORPTION; ELECTRONIC PROPERTIES; INTERFACES (MATERIALS); PALLADIUM; PHOTOELECTRON SPECTROSCOPY; PHOTOEMISSION; RHODIUM; SURFACES;

BIMETALLIC BONDING; BIMETALLIC SURFACES; SELF CONSISTENT FIELD CALCULATIONS; THERMAL DESORPTION SPECTROSCOPY;

SURFACE STRUCTURE;

EID: 0030270244     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00885-0     Document Type: Article

References (64)

1. K.C. Taylor, Catal. Rev. Sci. Eng. 35 (1993) 457.
2. M. Shelef and G.W. Graham, Catal. Rev. Sci. Eng. 36 (1994) 433.
3. J.A. Rodriguez and D.W. Goodman, Surf. Sci. Rep. 14 (1991) 1.
4. A. Noordermeer, G.A. Kok and B.E. Nieuwenhuys, Surf. Sci. 165 (1986) 375.
5. H. Hirano, T. Yamada, K. Tanaka, J. Siera and B.E. Nieuwenhuys, Surf. Sci. 222 (1989) L804.
6. D.M. Ren and T.T. Tsong, Surf. Sci. 184 (1985) L439.
7. K. Tanaka, T. Yamada and B.E. Nieuwenhuys, Surf. Sci. 242 (1991) 503.
8. H. Tamura, A. Sasahara and K. Tanaka, Surf. Sci. 303 (1994) L379.
9. T.R. Ward, R. Hoffmann and M. Shelef, Surf. Sci. 289 (1993) 85; Y.-L. He, J.-K. Zuo, G.-C. Wang and J.J. Low, Surf. Sci. (1991) 269; A.D. Logan and M.T. Paffett, J. Catal. 133 (1992) 179.
10. T.R. Ward, R. Hoffmann and M. Shelef, Surf. Sci. 289 (1993) 85; Y.-L. He, J.-K. Zuo, G.-C. Wang and J.J. Low, Surf. Sci. (1991) 269; A.D. Logan and M.T. Paffett, J. Catal. 133 (1992) 179.
11. T.R. Ward, R. Hoffmann and M. Shelef, Surf. Sci. 289 (1993) 85; Y.-L. He, J.-K. Zuo, G.-C. Wang and J.J. Low, Surf. Sci. (1991) 269; A.D. Logan and M.T. Paffett, J. Catal. 133 (1992) 179.
12. J. Szanyi and D.W. Goodman, J. Catal. 145 (1994) 508; Catal. Lett. 29 (1994) 133.
13. J. Szanyi and D.W. Goodman, J. Catal. 145 (1994) 508; Catal. Lett. 29 (1994) 133.
14. S.L. Weng and M. El-Batanouny, Phys. Rev. Lett. 44 (1980) 612; G.W. Graham, J. Vac. Sci. Technol. A 4 (1986) 760; M.W. Ruckman, V. Murgai and M. Strongin, Phys. Rev. B 34 (1986) 6759.
15. S.L. Weng and M. El-Batanouny, Phys. Rev. Lett. 44 (1980) 612; G.W. Graham, J. Vac. Sci. Technol. A 4 (1986) 760; M.W. Ruckman, V. Murgai and M. Strongin, Phys. Rev. B 34 (1986) 6759.
16. S.L. Weng and M. El-Batanouny, Phys. Rev. Lett. 44 (1980) 612; G.W. Graham, J. Vac. Sci. Technol. A 4 (1986) 760; M.W. Ruckman, V. Murgai and M. Strongin, Phys. Rev. B 34 (1986) 6759.
17. R.A. Campbell, J.A. Rodriguez and D.W. Goodman, Phys. Rev. B 46 (1992) 7077.
18. J.A. Rodriguez, Surf. Sci. 318 (1994) 253; 345 (1996) 347.
19. J.A. Rodriguez, Surf. Sci. 318 (1994) 253; 345 (1996) 347.
20. R. Wu, Chem. Phys. Lett. 238 (1995) 99; R. Wu and A.J. Freeman, Phys. Rev. B 52 (1995) 12419.
21. R. Wu, Chem. Phys. Lett. 238 (1995) 99; R. Wu and A.J. Freeman, Phys. Rev. B 52 (1995) 12419.
22. W. Schlenk and E. Bauer, Surf. Sci. 93 (1980) 9; P.J. Berlowitz and D.W. Goodman, Langmuir 4 (1988) 1091.
23. W. Schlenk and E. Bauer, Surf. Sci. 93 (1980) 9; P.J. Berlowitz and D.W. Goodman, Langmuir 4 (1988) 1091.
24. J.M. Heitzinger, S.C. Gebhard and B.E. Koel, Surf. Sci. 275 (1992) 209; B.E. Koel, R.J. Smith and P.J. Berlowitz, Surf. Sci. 231 (1990) 325.
25. J.M. Heitzinger, S.C. Gebhard and B.E. Koel, Surf. Sci. 275 (1992) 209; B.E. Koel, R.J. Smith and P.J. Berlowitz, Surf. Sci. 231 (1990) 325.
26. Y.B. Zhao and R. Gomer, Surf. Sci. 239 (1990) 189; Y.W. Yang, J.C. Lin and T.E. Engel, Surf. Sci. 289 (1993) 267.
27. Y.B. Zhao and R. Gomer, Surf. Sci. 239 (1990) 189; Y.W. Yang, J.C. Lin and T.E. Engel, Surf. Sci. 289 (1993) 267.
28. C.Z. Dong, S.M. Shivaprasad, K.-J. Song and T.E. Madey, J. Chem. Phys. 99 (1993) 9172.
29. M.W. Ruckman and M. Strongin, Phys. Rev. B 35 (1987) 487; X.-H. Pan, M.W. Ruckman and M. Strongin, Phys. Rev. B 35 (1987) 3734.
30. M.W. Ruckman and M. Strongin, Phys. Rev. B 35 (1987) 487; X.-H. Pan, M.W. Ruckman and M. Strongin, Phys. Rev. B 35 (1987) 3734.
31. A. Linsebigler, G. Lu and J.T. Yates, Surf. Sci. 294 (1993) 284.
32. J.A. Rodriguez, R.A. Campbell and D.W. Goodman, J. Phys. Chem. 95 (1991) 2477; X. Jiang and D.W. Goodman, Surf. Sci. 255 (1991) 1.
33. J.A. Rodriguez, R.A. Campbell and D.W. Goodman, J. Phys. Chem. 95 (1991) 2477; X. Jiang and D.W. Goodman, Surf. Sci. 255 (1991) 1.
34. J.A. Rodriguez and M. Kuhn, J. Phys. Chem. 100 (1996) 381.
35. C. Egawa, S. Oki and Y. Murata, Surf. Sci. 304 (1994) L488.
36. G.P. Williams, Electron Binding Energies of the Elements, Version II (National Synchrotron Light Source, Brookhaven National Laboratory, 1992).
37. J.N. Andersen, N. Qvarford, R. Nyholm, S.L. Sorensen and C. Wigren, Phys. Rev. Lett. 67 (1991) 2822.
38. Y. Baer, P.F. Hedén, J. Hedman, M. Klasson, C. Nordling and K. Siegbahn, Solid State Commun. 8 (1970) 517.
39. B. Frick and K. Jacobi, Phys. Rev. B 37 (1988) 4408.
40. J.A. Rodriguez, J. Phys. Chem. 98 (1994) 5758; A. Fansana and L. Braicovich, Surf. Sci. 120 (1982) 239.
41. J.A. Rodriguez, J. Phys. Chem. 98 (1994) 5758; A. Fansana and L. Braicovich, Surf. Sci. 120 (1982) 239.
42. J.A. Rodriguez, R.A. Campbell and D.W. Goodman, J. Phys. Chem. 95 (1991) 5716.
43. R.A. Campbell, J.A. Rodriguez and D.W. Goodman, Surf. Sci. 240 (1990) 71.
44. Y. Jeon, J. Chen and M. Croft, Phys. Rev. B 50 (1994) 6555; T.-K. Sham, Phys. Rev. B 31 (1985) 1903.
45. Y. Jeon, J. Chen and M. Croft, Phys. Rev. B 50 (1994) 6555; T.-K. Sham, Phys. Rev. B 31 (1985) 1903.
46. The ab initio SCF calculations were performed using the program HONDO [34]. The non-empirical effective core potentials (ECPs) of Hay and Wadt [35] were used to describe the inner shells of Pd and Rh. These ECPs include mass velocity and Darwin relativistic effects [35]. The 5s, 5p and 4d atomic orbitals of Pd and Rh were explicitly treated using (3s3p4d/2s1p2d) basis sets [13,36]. The charges and orbital populations reported in Table 1 were calculated through a Mulliken population analysis [37], and must be considered only in qualitative terms [38]. For each of the listed clusters, we examined the properties of several possible electronic states taking into consideration different orbital occupancies and spin multiplicities. The values in Table 1 correspond to those observed for the ground state of each cluster.
47. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986) p. 23.
48. 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).
49. P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 270.
50. J.A. Rodriguez, M. Kuhn and J. Hrbek, J. Phys. Chem. 100 (1996) 3799.
51. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1841.
52. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
53. 5/2 XPS spectrum shows two surface peaks that are 1.0 and 1.45eV toward higher binding energy with respect to the surface peak of Pd(100) [25].
54. M.P. Kiskinova and G.M. Bliznakov, Surf. Sci. 123 (1982) 61; X. Guo and J.T. Yates, J. Chem. Phys. 90 (1989) 6761.
55. M.P. Kiskinova and G.M. Bliznakov, Surf. Sci. 123 (1982) 61; X. Guo and J.T. Yates, J. Chem. Phys. 90 (1989) 6761.
56. A. Ortega, F.M. Hoffman and A.M. Bradshaw, Surf. Sci. 119 (1982) 79; R.J. Behm, K. Christmann and G. Ertl, J. Chem. Phys. 73 (1980) 2984.
57. A. Ortega, F.M. Hoffman and A.M. Bradshaw, Surf. Sci. 119 (1982) 79; R.J. Behm, K. Christmann and G. Ertl, J. Chem. Phys. 73 (1980) 2984.
58. P.A. Thiel, E.D. Williams, J.T. Yates and W.H. Weinberg, Surf. Sci. 84 (1979) 54.
59. J.A. Rodriguez, R.A. Campbell, J.S. Corneille and D.W. Goodman, Chem. Phys. Lett. 180 (1991) 139.
60. J.A. Rodriguez, Surf. Sci. 303 (1994) 366.
61. S. Pick, Chem. Phys. Lett. 239 (1995) 84.
62. P. Maciejewski, W. Wurth, S. Köstlmeier, G. Pachioni and N. Rösch, Surf. Sci. 330 (1995) 156.
63. R.M. Ferullo and N,J. Castellani, Langmuir 12 (1996) 70.
64. B. Hammer, Y. Morikawa and J.K. Nørskov, Phys. Rev. Lett. 76 (1996) 2141.