Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: A density functional theory study

Surface Science

Volumn 459, Issue 1, 2000, Pages 206-212

  Shen, Bairong ^a   Fang, Zhigang ^a   Fan, Kangnian ^a   Deng, Jingfa ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BROMINE; CATALYSIS; CHLORINE; ETHYLENE; IODINE; METHANOL; MOLECULAR STRUCTURE; OXIDATION; PROBABILITY DENSITY FUNCTION; RELAXATION PROCESSES;

DENSITY FUNCTIONAL THEORY;

SILVER;

EID: 0033701966     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(00)00476-3     Document Type: Article

References (28)

1. van Santen R.A., Kuipers H.P.E. Eley D.D., Pines H., Weisz P.B. Advances in Catalysts. vol. 35:1987;265 Academic Press, New York.
2. Wachs I.E., Madix R.J. Surf. Sci. 76:1978;531.
3. Kilty P.A., Sachtler W.M.H. Catal. Rev. Sci. Eng. 10:1974;1.
4. Campbell C.T. J. Catal. 99:1986;28.
5. German Patent, co7c45/16, May 1978, co7c45/29.
6. Shen B., Chen X., Fan K., Deng J. Surf. Sci. 408:1998;128.
7. Imbinl R., Ertl G. Chem. Rev. 95:1995;697.
8. Albano E.V. J. Chem. Phys. 109:1998;7498.
9. Zhdanov V.P. Surf. Sci. 426:1999;345.
10. Khrustova N., Veser G., Mikhailov A., Imbihl R. Phys. Rev. Lett. 75:1995;3564.
11. Bao X., Barth J.V., Ertl G. Surf. Sci. 284:1993;14.
12. Jona F., Marcus P.M. Phys. Rev. Lett. 50:1983;1823.
13. Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Rev. Mod. Phys. 64:1992;1045.
14. Fuchs M., Scheffler M. Comput. Phys. Commun. 119:1999;67.
15. van Santen R.A., Neurock M. Catal. Rev. Sci. Eng. 37:1995;557.
16. Shustorovich E., Sellers H. Surf. Sci. Rep. 31:1998;1.
17. Sauer J. Chem. Rev. 89:1989;199.
18. Amsterdam Density Functional Package ADF2.30. 1997;Department of Theoretical Chemistry, Vrije Universiteit, Amsterdam.
19. te Velde G., Baerends E.J. J. Comput. Phys. 99:1992;84.
20. Vosko S.H., Wik L., Nusair M. Can. J. Phys. 58:1980;1200.
21. Becke A.D. Phys. Rev. A. 38:1988;3092.
22. Perdew J.P. Phys. Rev. B. 33:1986;88.
23. Koper M.T.M., van Santen R.A. Surf. Sci. 422:1999;118.
24. Schubert H., Tegtmeger U., Schlogl R. Catal. Lett. 28:1994;283.
25. McKee M.L. J. Chem. Phys. 87:1987;3143.
26. Campbell C.T. Surf. Sci. 157:1985;43.
27. Nakatsuji H., Nakai H., Ikeda K., Yamamoto Y. J. Am. Chem. Soc. 2000;. submitted for publication.
28. Wachs I.E., Madix R.J. Surf. Sci. 76:1978;531.