Electrode potential-dependent anion chemisorption and surface bond polarization as assessed by density functional theory

Journal of Physical Chemistry B

Volumn 106, Issue 18, 2002, Pages 4782-4788

  Wasileski, Sally A ^a   Weaver, Michael J ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANION CHEMISORPTION;

CHEMICAL BONDS; ELECTROCHEMISTRY; HALOGEN ELEMENTS; POLARIZATION; PROBABILITY DENSITY FUNCTION;

CHEMISORPTION;

EID: 0037046755     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020150r     Document Type: Article

References (68)

1. For example, see: (a) Delahay, P. Double Layer and Electrode Kinetics; Interscience: New York, 1965.
2. (b) Grahame, D.C. Chem. Rev. 1947, 41, 441.
3. (a) Barclay, D.C. J. Electroanal. Chem. 1970, 28, 443.
4. (b) Barclay, D.C.; Caja, J. Croat. Chim. Acta 1971, 43, 221.
5. (a) Anson, F.C. Acc. Chem. Res. 1975, 8, 401.
6. (b) Parsons, R. Chem. Rev. 1990, 90, 813.
7. For earlier quantum-chemical studies related to the present work, see: (a) Koper, M.T.M.; van Santen, R.A. Surf. Sci. 1999, 422, 118.
8. (b) Ignaczak, A.; Gomes, J.A.N.F. J. Electroanal. Chem. 1997, 420, 71.
9. (c) Blanco, M.; Rubio, J.; Illas, C.F.F. J. Electroanal. Chem. 1989, 261, 39.
10. (d) Illas, F.; Rubio, J.; Ricart, J.M.; Garrido, J.A. J. Electroanal, Chem. 1986, 200, 47.
11. Schmickler, W. in Structure of Electrified Interfaces; Lipkowski, J., Ross, P.N., Eds.; VCH Publishers: New York, 1993; Chapter 6.
12. For example: (a) Weaver, M.J.; Gao, X. Annu. Rev. Phys. Chem. 1993, 44, 459.
13. (b) Weaver, M.J. J. Phys. Chem. 1996, 100, 13079.
14. For example: (a) van Santen, R.A.; Neurock, M. Catal Rev.-Sci. Eng. 1995, 37, 557.
15. (b) Minot, C.; Markovits, A.J. Mol. Struct. 1998, 424, 119.
16. (c) Hammer, B.; Nørskov, J.K. Adv. Catal. 2000, 45, 71.
17. (a) Bagus, P.S.; Pacchioni, G. Electrochim. Acta 1991, 36, 1669.
18. (b) Pacchioni, G.; Bagus, P.S.; Philpott, M.R.; Nelin, C.J. Int. J. Quantum Chem. 1990, 28, 675.
19. Head-Gordon, M.; Tully, J.C. Chem. Phys. 1993, 175, 37.
20. (a) Illas, F.; Mele, F.; Curulla, D.; Clotet, A.; Ricart, J.M. J. Electrochim. Acta 1998, 44, 1213.
21. (b) Curulla, D.; Clotet, A.; Ricart, J.M.; Illas, F. Electrochim. Acta 1999, 45, 639.
22. (c) Garcia-Hernandez, M.; Curulla, D.; Clotet, A.; Illas, F. J. Chem. Phys. 2000, 113, 364.
23. Liao, M.S.; Zhang, Q.-E. J. Chem. Soc. Faraday Trans. 1998, 94, 1301.
24. (a) Koper, M.T.M.; van Santen, R.A. J. Electroanal. Chem. 1999, 472, 126.
25. (b) Koper, M.T.M.; van Santen, R.A. J. Electroanal. Chem. 1999, 476, 64.
26. (a) Koper, M.T.M.; van Santen, R.A.; Wasileski, S.A.; Weaver, M.J. J. Chem. Phys. 2000, 113, 4392.
27. (b) Wasileski, S.A.; Koper, M.T.M.; Weaver, M.J. J. Phys. Chem. B 2001, 105, 3518.
28. (c) Wasileski, S.A.; Weaver, M.J.; Koper, M.T.M. J. Electroanal. Chem. 2001, 500, 344.
29. (a) Wasileski, S.A.; Koper, M.T.M.; Weaver, M.J. J. Chem. Phys. 2001, 115, 8193.
30. (b) Wasileski, S.A.; Koper, M.T.M.; Weaver, M.J. J. Am. Chem. Soc. 2002, 124, 2796.
31. (c) Wasileski, S.A.; Weaver, M.J. J. Electroanal. Chem., in press.
32. (d) Wasileski, S.A.; Weaver, M.J. Faraday Discuss., in press.
33. For a review, see: Weaver, M.J.; Zou, S. Spectroscopy for Surface Science. In Advances in Spectroscopy; Clark, R.J.H., Hester, R.E., Eds.; Wiley: Chichester, 1998; Vol. 26, Chapter 5.
34. (a) Amsterdam Density Functional Package, ADF 2000.03, Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam, 2000.
35. (b) Pyle, C.C.; Ziegler, T. Theor. Chem. Acc. 1999, 101,396.
36. (c) Baerends, E.J. Ellis, D.E.; Ros, R. Chem. Phys. 1973, 2, 41.
37. (d) teVelde, G.; Baerends, E.J. J. Comput. Phys. 1992, 99, 84.
38. (a) Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
39. (b) Becke, A.D. Phys. Rev. A 1988, 39, 3098.
40. Lee, C.; Yang, W.; Parr, P.G. Phys. Rev. B 1988, 37, 785.
41. (a) Hirshfeld, F.L. Theor. Chim. Acta 1977, 44, 129.
42. (b) See also: Wiberg, K.B.; Rablen, P.R. J. Comput. Chem. 1993, 14, 1504.
43. (a) Mortensen, J.J.; Hammer, B.; Nørskov, J.K. Surf. Sci. 1998, 414, 315.
44. (b) Nørskov, J.K.; Holloway, S.; Lang, N.D. Surf. Sci. 1984, 137, 65.
45. For example: (a) Macdonald, J.R.; Barlow, C.A., Jr. J. Chem. Phys. 1963, 39, 412.
46. (b) Hölzl, J.; Schulte, F.K. In Springer Tracts in Modern Physics; Hohler, G., Niekisch, E.A., Eds.; Springer: Berlin, 1979; Vol. 85, p 1.
47. Wandelt, K. In Physics and Chemistry of Alkali Metal Adsorption; Bonzel, H.P., Bradshaw, A.M., Ertl, G., Eds.; Elsevier: Amsterdam, 1989; p 25.
48. (a) Schultze, J.W.; Vetter, K.J. J. Electroanal. Chem. 1973, 44, 63.
49. (b) Schultze, J.W.; Koppitz, F.D. Electrochim. Acta 1976, 21, 327.
50. (c) Schultze, J.W.; Koppitz, F.D. Electrochim. Acta 1976, 21, 337.
51. (a) Bange, K.; Strachler, B.; Sass, J.K.; Parsons, R. J. Electroanal. Chem. 1987, 229, 87.
52. (b) Parsons, R. Bull. Electrochem. 1990, 6, 566.
53. (a) Schmickler, W. J. Electroanal. Chem. 1988, 249, 25.
54. (b) Schmickler, W. Ber. Bunsen-Ges. Phys. Chem. 1988, 92, 1203.
55. 20c.
56. (a) Shi, Z.; Lipkowski, J. J. Electroanal Chem. 1996, 403, 225.
57. (b) Shi, Z.; Lipkowski, J.; Mirwald, S.; Pettinger, B. J. Chem. Soc. Far. Trans. 1996, 92, 3737.
58. (c) Chen, A.; Shi, Z.; Bizzoto, D.; Lipkowski, J.; Pettinger, B.; Bilger, C. J. Electroanal. Chem. 1999, 467, 342.
59. (d) Chen, A.; Lipkowski, J. J. Phys. Chem. B 1999, 103, 682.
60. Lipkowski, J.; Shi, Z.; Chen, A.; Pettinger, B.; Bilger, C. Electrochim. Acta 1998, 43, 2875.
61. Kastanas, G.N.; Koel, B.E. Appl. Surf. Sci. 1993, 64, 235.
62. We assume here that the (√3 × √3) structure observed by LEED for Au(111)/Cl in ref 27 corresponds to a fractional coverage θ = 1/3.
63. The periodic-slab calculations employed the DACAPO code (Center for Atomic-Scale Materials Physics, Technical University of Denmark).
64. Villegas, I.; Weaver, M.J. J. Phys. Chem. 1996, 100, 19502.
65. Kuznetsov, A.; Reinhold, J.; Lorenz, W. J. Electroanal. Chem. 1984, 104, 167.
66. Li, N.; Lipkowski, J. J. Electroanal. Chem. 2000, 491, 95.
67. Foresti, M.L.; Innocenti, M.; Forni, F.; Guidelli, R. Langmuir 1999, 14, 7008.
68. s' are therefore given only for mercury in Table 2.