Interaction of halogens with Hg, Ag and Pt surfaces: A density functional study

Surface Science

Volumn 422, Issue 1-3, 1999, Pages 118-131

  Koper, Marc T M ^a   Van Santen, Rutger A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Ab initio calculations; Ag; Halogen binding energies; Hg; Metal solution interface; Pt

Indexed keywords

ADSORPTION; BINDING ENERGY; BROMINE; CHLORINE; ELECTROCHEMICAL ELECTRODES; ELECTROSTATICS; FLUORINE; IODINE; MERCURY (METAL); PHASE INTERFACES; PLATINUM; SILVER;

DENSITY FUNCTIONAL THEORY;

SURFACE PHENOMENA;

EID: 0033077093     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(98)00919-4     Document Type: Article

References (35)

1. M. Blanco, J.M. Ricart, J. Rubio, F. Illas, J. Electroanal. Chem. 267 (1989) 243.
2. P.S. Bagus, G. Pacchioni, M.R. Philpott, J. Chem. Phys. 90 (1989) 4287.
3. J. Seitz-Beywl, M. Poxleitner, M.M. Probst, K. Heinzinger, Int. J. Quantum Chem. 42 (1992) 1141.
4. J. Rubio, J.M. Ricart, J. Casanovas, M. Blanco, F. Illas, J. Electroanal. Chem. 359 (1993) 105.
5. G. Toth, E. Spohr, K. Heinzinger, Chem. Phys. 200 (1995) 347.
6. G. Pacchioni, Electrochim. Acta 41 (1996) 2285.
7. A. Ignaczak, J.A.N.F. Gomes, Chem. Phys. Lett. 257 (1996) 609.
8. A. Ignaczak, J.A.N.F. Gomes, J. Electroanal. Chem. 420 (1997) 71.
9. G. Nagy, K. Heinzinger, E. Spohr, Faraday Discuss. 94 (1992) 307.
10. R.R. Nazmutdinov, E. Spohr, J. Phys. Chem. 98 (1994) 5956.
11. W. Schmickler, Chem. Phys. Lett. 237 (1995) 152.
12. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
13. M.T.M. Koper, G.A. Voth, J. Chem. Phys. 109 (1998) 1991.
14. I. Panas, J. Schüle, P. Siegbahn, U. Wahlgren, Chem. Phys. Lett. 149 (1988) 265.
15. R.A. van Santen, M. Neurock, Catal. Rev. Sci. Eng. 37 (1995) 357.
16. Amsterdam Density Functional Package, ADF 2.3.0, Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997.
17. E.J. Baerends, D.E. Ellis, P. Ros, Chem. Phys. 2 (1973) 41.
18. G. te Velde, E.J. Baerends, J. Comput. Phys. 99 (1992) 84.
19. M. Chen, S.P. Bates, R.A. van Santen, CM. Friend, J. Phys. Chem. B 101 (1997) 10051.
20. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
21. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
22. A.D. Becke, ACS Symposium Series 394 (1989) 165.
23. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
24. F.L. Hirshfeld, Theoret. Chim. Acta 44 (1977) 129.
25. R. Hoffmann, Solids and Surfaces: a Chemist's View of Bonding in Extended Structures, VCH, New York, 1988.
26. H. Sellers, E.M. Patrito, P. Paredes Olivera, Surf. Sci. 356 (1996) 222.
27. N.D. Lang, Surf. Sci. 127 (1983) L118.
28. G. Pacchioni, F. Illas, M.R. Philpott, P.S. Bagus, J. Chem. Phys. 95 (1991) 4687.
29. S. Trasatti, in: H. Gerischer, C.W. Tobias (Eds.), Advances in Electrochemistry Electrochemical Engineering 10 (1977) 213.
30. E. Spohr, Chem. Phys. Lett. 207 (1993) 214.
31. C.P. Ursenbach, A. Calhoun, G.A. Voth, J. Chem. Phys. 106 (1997) 2811.
32. N.D. Lang, A.R. Williams, Phys. Rev. B 18 (1978) 616.
33. P.W. Anderson, Phys. Rev. 124 (1961) 41.
34. D.M. Newns, Phys. Rev. 178 (1969) 1123.
35. R.A. van Santen, Theoretical Heterogeneous Catalysis, World Scientific, Singapore, 1991.