Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(1 1 1) and Pd(1 1 1) surfaces

Surface Science

Volumn 549, Issue 2, 2004, Pages 121-133

  Valcárcel, Ana ^a,b   Clotet, Anna ^a   Ricart, Josep M ^a   Delbecq, Françoise ^b   Sautet, Philippe ^b  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

Alkenes; Chemisorption; Density functional calculations; Metallic surfaces; Palladium; Platinum

Indexed keywords

ADSORPTION; CHEMISORPTION; COMPUTATIONAL METHODS; HIGH TEMPERATURE EFFECTS; ISOMERS; MOLECULAR VIBRATIONS; PALLADIUM COMPOUNDS; PLATINUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; SURFACE PHENOMENA;

PLANE WAVE EXPANSION;

BUTENES;

EID: 18544399476     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2003.11.036     Document Type: Article

References (56)

1. Cosyns J. Imelik B., Martin G.A., Renouprez A.J. Catalyse par les Métaux. 1984;371 Edition du CNRS, Paris.
2. J. Massadier J.C. Bertolini, A. Renouprez, in: M.J. Phillips, M. Ternan (Eds.), Proc. 9th Int. Congress on Catalysis, Calgary, vol. III, 1988, p. 1222.
3. Ouchaib T., Massadier J., Renouprez A. J. Catal. 119:1989;517.
4. Pradier C.-M., Margot E., Berthier Y., Oudar J. Appl. Catal. 43:1988;177.
5. Yoon C., Yang M.X., Somorjai G.A. Catal. Lett. 46:1997;37.
6. Tourillon G., Cassuto A., Jugnet Y., Massadier J., Bertolini J.C. J. Chem. Soc. Faraday Trans. 92:1996;4835.
7. Pacchioni G., Lambert R.M. Surf. Sci. 304:1994;208.
8. Cremer S., Su X., Shen Y.R., Somorjai G.A. J. Am. Chem. Soc. 118:1996;1926.
9. Zaera F. Langmuir. 121:1996;88.
10. Michalak A., Witko M., Hermann K. J. Mol. Cat. A. 119:1997;213.
11. Ge Q., King D.A. J. Chem. Phys. 110:1999;4699.
12. Watwe R.M., Cortright R.D., Norskov J.K., Dumesic J.A. J. Phys. Chem. B. 104:2000;2299.
13. Vattuone L., Yeo Y., Kose R., King D.A. Surf. Sci. 447:2000;1.
14. Fahmi A., Van Santen R.A. J. Phys. Chem. 100-101:1996;5676.
15. Sheth P.A., Neurock M., Smith C.M. J. Phys. Chem. B. 107:2003;2009.
16. Neurock M., Pallassana V., van Santen R.A. J. Am. Chem. Soc. 122:2000;1150.
17. Steininger H., Ibach H., Lewald S. Surf. Sci. 117:1982;685.
18. Anson C.E., Sheppard N., Bender B.R., Norton J.R. J. Am. Chem. Soc. 121:1999;529.
19. Valcárcel A., Ricart J.M., Clotet A., Markovits A., Minot C., Illas F. J. Chem. Phys. 116:2002;1165.
20. Valcárcel A., Ricart J.M., Clotet A., Markovits A., Minot C., Illas F. Surf. Sci. 519:2002;250.
21. Salmerón M., Somorjai G.A. J. Phys. Chem. 86:1982;341.
22. Koestner R.J., Frost J.C., Stair P.C., van Hove M.A., Somorjai G.A. Surf. Sci. 116:1982;85.
23. Avery N.R., Sheppard N. Proc. R. Soc. Lond. A. 405:1986;1.
24. Avery N.R., Sheppard N. Proc. R. Soc. Lond. A. 405:1986;27.
25. Abon M., Bertolini J.C., Tardy B. J. Chim. Phys. 85:1988;711.
26. Cassuto A., Tourillon G. Surf. Sci. 307-309:1994;65.
27. Bertolini J.C., Cassuto A., Jugnet Y., Massardier J., Tardy B., Tourillon G. Surf. Sci. 349:1996;88.
28. Tsai Y., Koel B.E. J. Phys. Chem. B. 101:1997;2895.
29. Baetzold R.C. Langmuir. 3:1987;189.
30. Maurice V., Minot C. Langmuir. 5:1989;734.
31. Sautet P., Paul J.-F. Catal. Lett. 9:1991;245.
32. Hermann P., Simon D., Sautet P., Bigot B. J. Catal. 167:1997;33.
33. Mittendorfer F., Thomazeau C., Raybaud P., Toulhoat H. J. Phys. Chem. B. 107:2003;12287.
34. Kresse G., Hafner J. Phys. Rev. B. 47:1993;558.
35. Kresse G., Hafner J. Phys. Rev. B. 48:1993;13115.
36. Kresse G., Hafner J. Phys. Rev. B. 49:1994;14251.
37. Kresse G., Joubert D. Phys. Rev. B. 59:1998;1758.
38. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13244.
39. Morin C., Simon D., Sautet P. J. Phys. Chem. B. 107:2003;2995.
40. D. Loffreda, Y. Jugnet, F. Delbecq, P. Sautet, J. Phys. Chem. B, submitted.
41. Morikawa Y. Phys. Rev. B. 63:2001;033405.
42. Reuter K., Scheffler M. Phys. Rev. B. 65:2001;035406.
43. Caminati W., Grassi G., Bauder A. Chem. Phys. Lett. 148:1988;13.
44. De Maré G.R., Panchenko Y.N., Vander Auwera J. J. Phys. Chem. A. 101:1997;3998.
45. Delbecq F., Sautet P. J. Catal. 211:2002;398.
46. Delbecq F., Sautet P. Catal. Lett. 28:1994;89.
47. Ganis P., Orabona I., Ruffo F., Vitagliano A. Organometallics. 17:1998;2646.
48. Stöhr J., Sette F., Jonhnsons A.L. Phys. Rev. Lett. 53:1984;1684.
49. Wiberg K.W., Rosenberg R.E. J. Am. Chem. Soc. 112:1990;1509.
50. Saeys M., Reyniers M.F., Marin G.B., Neurock M. Surf. Sci. 513:2002;315.
51. Scott A.P., Radom L. J. Phys. Chem. B. 100:1996;16502.
52. Rauhut G., Pulay P. J. Phys. Chem. 99:1995;303.
53. Complete data of the spectra are available upon request to the authors.
54. Mrozek N.F., Weaver M.J. J. Phys. Chem. B. 105:2001;8931.
55. Stuve E.M., Madix R.J. J. Phys. Chem. 89:1985;3183.
56. Hammer B., Norskov J.J. Adv. Catal. 45:2000;71.