A density functional theory analysis of the reaction pathways and intermediates for ethylene dehydrogenation over Pd(111)

Journal of Physical Chemistry B

Volumn 106, Issue 7, 2002, Pages 1656-1669

  Pallassana, Venkataraman ^a   Neurock, Matthew ^a   Lusvardi, Victor S ^b   Lerou, Jan J ^c   Kragten, David D ^d   Van Santen, Rutger A ^d  

^a University of Virginia   (United States)

^b DUPONT COMPANY   (United States)

^c NovoDynamics Inc   (United States)

^d EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

TRANSITION STATES;

ACETYLENE; ADSORPTION; BINDING ENERGY; ETHYLENE; ISOMERIZATION; MONOLAYERS; PALLADIUM;

DEHYDROGENATION;

EID: 0037148908     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012143t     Document Type: Article

References (63)

1. Janssens, T.V.W.; Zaera, F. J. Phys. Chem. 1996, 100, 14118-14129.
2. Cremer, P.S.; Somorjai, G.A. J. Chem. Soc., Faraday Trans. 1995, 91, 3671-3677.
3. Zaera, F. Langmuir 1996, 12, 88-94.
4. Zaera, F. Chem. Rev. 1995, 95, 2651-2693.
5. Zaera, F.; Bernstein, N. J. Am. Chem. Soc. 1994, 116, 4881-4887.
6. Lloyd, K.G.; Roop, B.; Campion, A.; White, J.M. Surf. Sci., 1989, 214, 227-239.
7. Cremer, P.S.; Su, X.; Shen, Y.R.; Somorjai, G.A. J. Phys. Chem. B 1997, 101, 6474-6478.
8. Zaera, F.; French, C.R. J. Am. Chem. Soc. 1999, 121, 2236-2243.
9. Rekoske, J.E.; Cortright, R.D.; Goddard, S.A.; Sharma, S.B.; Dumesic, J.A. J. Phys. Chem. 1992, 96, 1880-1888.
10. Guo, X.C.; Madix, R.J. J. Catal. 1995, 155, 336-344.
11. Nishijima, M.; Yoshinobu, J.; Sekitani, T.; Onchi, M. J. Chem. Phys. 1989, 90, 5114-5127.
12. Holmblad, P.M.; Rainer, D.R.; Goodman, D.W. J. Phys. Chem. B 1997, 101, 8883-8886.
13. Stuve, E.M.; Madix, R.J. J. Phys. Chem. 1985, 89, 105-112.
14. Tysoe, W.T.; Nyberg, G.L.; Lambert, R.M. J. Phys. Chem. 1984, 88, 1960-1963.
15. Kesmodel, L.L.; Gates, J.A. Surf. Sci. 1981, 111, L747-L754.
16. Gates, J.A.; Kesmodel, L.L. Surf. Sci. 1982, 120, L461-L467.
17. Kesmodel, L.L.; Gates, J.A. J. Electron Spectrosc. Relat. Phenom. 1983, 29, 307-312.
18. Kaltchev, M.; Thompson, A.W.; Tysoe, W.T. Surf. Sci. 1997, 391, 145-149.
19. Wang, L.P.; Tysoe, W.T.; Ormerod, R.M.; Lambert, R.M.; Hoffmann, H.; Zaera, F. J. Phys. Chem. 1990, 94, 4236-4239.
20. Azad, S.; Kaltchec, M.; Stacchiola, D.; Wu, G.; Tysoe, W.T. J. Phys. Chem. B 2000, 104, 3107-3115.
21. Nascente, P.A.P.; Howe, M.A.V.; Somorjai, G.A. Surf. Sci. 1991, 253, 167-176.
22. Akita, M.; Hiramoto, S.; Osaka, N.; Itoh, K. J. Phys. Chem. B 1999, 103, 10189-10196.
23. Papageorgopoulos, D.C.; Ge, Q.; Nimmo, S.; King, D.A. J. Phys. Chem. B 1997, 101, 1999-2005.
24. Barteau, M.A.; Broughton, J.Q.; Menzel, D. Appl. Surf. Sci. 1984, 19, 92.
25. Burgi, T.; Trautman, T.R.; Haug, K.L.; Utz, A.L.; Ceyer, S.T. J. Phys. Chem. B 1998, 102, 4952-4965.
26. Zhu, X.Y.; White, J.M. Surf. Sci. 1989, 214, 240-256.
27. Fruhberger, B.; Chen, J.G. J. Am. Chem. Soc. 1996, 118, 11599-11609.
28. Merrill, P.B.; Madix, R.J. J. Am. Chem. Soc. 1996, 118, 5062-5067.
29. Yang, M.X.; Bent, B.E. J. Phys. Chem. 1996, 100, 822-832.
30. Yang, M.X.; J. Eng, J.; Kash, P.W.; Flynn, G.W.; Bent, B.E.; Holbrook, M.T.; Bare, S.R.; Gland, J.L.; Fischer, D.A. J. Phys. Chem. 1996, 100, 12431-12439.
31. Marinova, T.S.; Kostov, K.L. Surf. Sci. 1987, 181, 573.
32. Masel, R.I. Principles of Adsorption and Reaction on Solid Surfaces; John Wiley and Sons: New York, 1996.
33. Yagasaki, E.; Masel, R. Catalysis 1994, 11, 165-222.
34. Borg, H.J.; van Hardeveld, R.M.; Niemantsverdriet, J.W. J. Chem. Soc., Faraday. Trans. 1995, 91, 3679-3684.
35. Sandell, A., et al. Surf. Sci. 1998, 415, 411-422.
36. Jungwirthova, I.; Kesmodel, L.L. J. Phys. Chem. B 2001, 105, 674-680.
37. Kaltehev, M.; et al. Catal. Lett. 1999, 60, 11-14.
38. Kittel, C. Introduction to Solid Stare Physics, 6 ed.; John Wiley and Sons: New York, 1986.
39. Payne, M.C.; Teter, M.P.; Allan, D.C.; Arias, T.A.; Joannopoulos, J.D. Rev. Mod. Phys. 1992, 64, 1045.
40. Kresse, G.; Furthmuller. Comput. Mater. Sci. 1996, 6, 15.
41. Troullier, N.; Martins, J.L. Phys. Rev. B 1991, 43, 1993.
42. Vosko, S.J.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
43. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871.
44. Kohn, W.; Sham, L.J. Phys. Rev. 1965, 140, A1133-A1138.
45. Perdew, J.P.; Chevery, J.A.; Vosko, S.H.; Jackson, K.A.; Pederson, M.R.; Singh, D.J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
46. Neurock, M.; Pallassana, V.; van Santen, R.A. J. Am. Chem. Soc. 1999, 122, 1150-1153.
47. Chadi, D.J.; Cohen, M.L. Phys. Rev. B 1973, 8, 5747.
48. Gillan, M.J. J. Phys.: Condens. Matter 1989, 1, 689.
49. Hammer, B.; Hansen, L.B.; Nørskov, J.K. DACAPO; Technical University of Denmark: Lyngby, 1995.
50. Hammer, B.; Hansen, L.B.; Nørskov, J.K. Phys. Rev. B 1998, 59, 7413.
51. Neurock, M.; Pallassana, In Transition State Modeling for Catalysis; Truhlar, D.G., Morokuma, K., Eds.; ACS Symposium Series No. 721; American Chemical Society: Washington, DC, 1999; Chapter 18.
52. Andzelm, J. In Density Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag New York, Inc.: New York, 1991; pp 155-169.
53. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280-1303.
54. Windham, R.G.; Koel, B.E.; Paffett, M.T. Langmuir 1988, 4, 1113-1118.
55. Somorjai, G.A.; van Hove, M.A.; Bent, B.E. J. Phys. Chem. 1988, 92, 973.
56. Kang, D.B.; Anderson, A.B. Surf. Sci. 1985, 155, 639-652.
57. Kua, J.; Goddard, W.A., III J. Phys. Chem. B 1998, 102, 9492-9500.
58. Pacchioni, G.; Lambert, R.M. Surf. Sci. 1994, 304, 208.
59. Hoffmann, H.; Zaera, F.; Ormerod, R.; Lambert, R.M.; Yao, J.M.; Saldin, D.K.; Wang, L.P.; Bennett, D.W.; Tysoe, W.T. Surf. Sci. 1992, 268, 1-10.
60. Neurock, M. Appl. Catal., A 1997, 160, 169-184.
61. Pallassana, V.; Neurock, M. J. Catal. 2000, 191, 301-317.
62. Ormerod, R.M.; Lambert, R.M.; Bennett, D.W.; Tysoe, W.T. Surf. Sci. 1995, 330, 1-10.
63. Neurock, M., and R.A. van Santen, J. Phys. Chem. B 104, 47, 11127-11145.