Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface

Surface Science

Volumn 554, Issue 2-3, 2004, Pages 170-182

  German, Ernst D ^a   Kuznetsov, Alexander M ^b   Sheintuch, Moshe ^a  

^a TECHNION ISRAEL INSTITUTE OF TECHNOLOGY   (Israel)

^b RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

Author keywords

Chemisorption; Density functional calculations; Metallic surfaces; Oxygen; Palladium

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CHEMISORPTION; DISSOCIATION; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PALLADIUM; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SOLUTIONS;

DENSITY FUNCTIONAL CALCULATIONS; METALLIC SURFACES;

SURFACE REACTIONS;

EID: 1842455711     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2004.01.061     Document Type: Article

References (38)

1. (a) Gross A., Wilke S., Scheffler M. Phys. Rev. Lett. 75:1995;2718
2. (b) Wilke S., Scheffler M. Phys. Rev. B. 53:1996;4926.
3. (a) Eichler A., Kresge G., Hafner J. Phys. Rev. Lett. 77:1996;1119
4. (b) Eichler A., Hafner J., Gross A., Scheffler M. Chem. Phys. Lett. 311:1999;1 Phys. Rev. B. 59:1999;13297.
5. (b) Eichler A., Hafner J., Gross A., Scheffler M. Chem. Phys. Lett. 311:1999;1 Phys. Rev. B. 59:1999;13297.
6. E.D. German, A.M. Kuznetsov, M. Sheintuch, part I, this issue, 〈doi:10.1016/j.susc.2004.01.033〉.
7. Cemic F., Dippel O., Kolasinski K.W., Hasselbrink E. Surf. Sci. 331-333:1995;267.
8. Guo X., Hoffman A., Yates J. J. Chem. Phys. 90:1989;5787.
9. Conrad H., Ertl G., Kuppers J., Latta E. Surf. Sci. 65:1977;245.
10. Hanley L., Guo X., Yates J.T. J. Chem. Phys. 91:1989;7220.
11. Hasselbrink E., Hirayama H., de Meijere A., Weik F., Wolf M., Ertl G. Surf. Sci. 269-270:1992;235.
12. Imbihl R., Demuth J. Surf. Sci. 173:1986;395.
13. Kolasinski K.W., Cemic F., Hasselbrink E. Chem. Phys. Lett. 219:1994;113.
14. Misewich J.A., Nakabayashi S., Weigand P., Wolf M., Heinz T.F. Surf. Sci. 363:1996;204.
15. Nolan P.D., Lutz B.R., Tanaka P.L., Mullins C.B. Surf. Sci. 419:1998;L107.
16. Sjovall P., Uvdal P. Chem. Phys. Lett. 282:1998;355.
17. Vogt E.H., Mens A.J., Gijzeman O.L., Geus J.W. Surf. Sci. 373:1997;210.
18. Weissman-Wenocur D.L., Shek M.L., Stefan P.M., Lindau I., Spicer W.E. Surf. Sci. 127:1983;513.
19. Wolf M., Hasselbrink E., White J.M., Ertl G. J. Chem. Phys. 93:1990;5327.
20. Honkala K., Laasonen K. J. Chem. Phys. 115:2001;2297.
21. Eichler A., Mittendorfer F., Hafner J. Phys. Rev. B. 62:2000;4744.
22. M.J. Frisch et al., Gaussian 94, Revision A.1; Gaussian, Inc.; Pittsburgh, PA, 1995.
23. Becke A.D. J. Chem. Phys. 98:1993;5648.
24. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1998;785.
25. Hay P.J., Wadt W.R. J. Chem. Phys. 270:1985;299.
26. Valerio G., Toulhoat H. J. Phys. Chem. 100:1996;10827.
27. Zacarias A.G., Castro M., Tour J.M., Seminario J.M. J. Phys. Chem. A. 103:1999;7692.
28. Efremenko I., German E.D., Sheintuch M. J. Phys. Chem. A. 104:2000;8089.
29. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 98:1993;1358.
30. Lide D.R. Handbook of Chemistry and Physics. 55th ed. 1974-1975;CRC Press, Boca Raton, FL.
31. Parised O., Ellinger Y., Geissner-Prette C. Chem. Phys. Lett. 250:1996;178.
32. Nkatsuji H., Nakai H. Chem. Phys. Lett. 197:1992;339.
33. Travers M.J., Cowles D.C., Ellison G.B. Chem. Phys. Lett. 164:1989;449.
34. Saveant J.M. J. Amer. Chem. Soc. 109:1987;6788.
35. Wentworth W.E., George R., Keith H. J. Chem. Phys. 51:1969;1971.
36. Koper M.T.M., Voth G.A. J. Chem. Phys. 109:1998;1991.
37. Flynn C.P., Stoneham A.M. Phys. Rev. B. 1:1970;3966.
38. German E.D., Efremenko I., Kuznetsov A.M., Sheintuch M. J. Phys. Chem. B. 106:2002;11784.