Density functional study of the adsorption of propene on mixed gold-silver clusters, Au nAg m: Propensity rules for binding

Journal of Chemical Physics

Volumn 121, Issue 20, 2004, Pages 9931-9937

  Chrétien, Steeve ^a   Gordon, Mark S ^b   Metiu, Horia ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); DESORPTION ENERGY; ELECTRONIC CHARGE DENSITY; EPOXIDATION;

ADSORPTION; CARRIER CONCENTRATION; CATALYSIS; CHEMICAL BONDS; COMPLEXATION; COMPOSITION; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; GOLD; MIXTURES; OXIDATION; SILVER; VACUUM APPLICATIONS;

PROPYLENE;

EID: 10844230915     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1809601     Document Type: Article

References (38)

1. S. Chrétien, M. S. Gordon, and H. Metiu, J. Chem. Phys. 121, 3756 (2004).
2. S. Chrétien, M. S. Gordon, and H. Metiu, J. Chem. Phys. 121, 9925 (2004), preceding paper.
3. T. Hayashi, K. Tanaka, and M. Haruta, J. Catal. 178, 566 (1998).
4. M. Haruta, B. S. Uphade, S. Tsubota, and A. Miyamoto, Res. Chem. Intermed. 24, 329 (1998).
5. Y. A. Kalvachev, T. Hayashi, S. Tsubota, and M. Haruta, J. Catal. 186, 228 (1999).
6. B. S. Uphade, M. Okumura, S. Tsubota, and M. Haruta, Appl. Catal., A 190, 43 (2000).
7. C. Qi, T. Akita, M. Okumura, and M. Haruta, Appl. Catal., A 218, 81 (2001).
8. M. Haruta and M. Daté, Appl. Catal., A 222, 427 (2001).
9. B. S. Uphade, Y. Yamada, T. Akita, T. Nakamura, and M. Haruta, Appl. Catal., A 215, 137 (2001).
10. B. S. Uphade, T. Akita, T. Nakamura, and M. Haruta, J. Catal. 209, 331 (2002).
11. M. Haruta, Cattech 6, 102 (2002).
12. A. K. Sinha, S. Seelan, T. Akita, S. Tsubota, and M. Haruta, Appl. Catal., A 240, 243 (2003).
13. T. A. Nijhuis, B. J. Huizinga, M. Makkee, and J. A. Moulijn, Ind. Eng. Chem. Res. 38, 884 (1999).
14. G. Mul, A. Zwijnenburg, B. van der Linden, M. Makkee, and J. A. Moulijn, J. Catal. 201, 128 (2001).
15. A. Zwijnenburg, M. Saleh, M. Makkee, and J. A. Moulijn, Catal. Today 72, 59 (2002).
16. E. E. Stangland, K. B. Stavens, R. P. Andres, and W. N. Delgass, J. Catal. 191, 332 (2000).
17. A. L. de Oliveira, A. Wolf, and F. Schüth, Catal. Lett. 73, 157 (2001).
18. R. Wang, X. Guo, X. Wang, and J. Hao, Catal. Lett. 90, 57 (2003).
19. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
20. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
21. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
22. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
23. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
24. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
25. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
26. V. Bonačić-Koutecý, J. Burda, R. Mitrić, M. Ge, G. Zampella, and P. Fantucci, J. Chem. Phys. 117, 3120 (2002).
27. H. M. Lee, M. Ge, B. R. Sahu, P. Tarakeshwar, and K. S. Kim, J. Phys. Chem. B 107, 9994 (2003).
28. M. J. Manard, P. R. Kemper, and M. T. Bowers (private communication).
29. G. Mills, M. S. Gordon, and H. Metiu, Chem. Phys. Lett. 359, 493 (2002).
30. G. Mills, M. S. Gordon, and H. Metiu, J. Chem. Phys. 118, 4198 (2003).
31. S. A. Varganov, R. M. Olson, M. S. Gordon, and H. Metiu, J. Chem. Phys. 119, 2531 (2003).
32. D. H. Wells, Jr., W. N. Delgass, and K. T. Thomson, J. Chem. Phys. 117, 10597 (2002).
33. S. A. Varganov, R. M. Olson, M. S. Gordon, G. Mills, and H. Metiu, J. Chem. Phys. 120, 5169 (2004).
34. X. Wu, L. Senapati, S. K. Nayak, A. Selloni, and M. Hajaligol, J. Chem. Phys. 117, 4010 (2002).
35. X. Ding, Z. Li, J. Yang, J. G. Hou, and Q. Zhu, J. Chem. Phys. 121, 2558 (2004).
36. S. Chrétien and H. Metiu, J. Chem. Phys. (to be published).
37. J. Ho, K. M. Ervin, and W. C. Lineberger, J. Chem. Phys. 93, 6987 (1990).
38. K. J. Taylor, C. L. Pettiette-Hall, O. Cheshnovsky, and R. E. Smalley, J. Chem. Phys. 96, 3319 (1992).