Ammonia dissociation on Pt{100}, Pt{111}, and Pt{211}: A comparative density functional theory study

Journal of Physical Chemistry C

Volumn 111, Issue 47, 2007, Pages 17551-17557

  Offermans, W K ^a   Jansen, A P J ^a   Van Santen, R A ^a   Novell Leruth, G ^b   Ricart, J M ^b   Perez Ramirez J ^c  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^c INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; PLATINUM; SURFACE CHEMISTRY;

AMMONIA DECOMPOSITION; DISSOCIATION REACTIONS; SURFACE TOPOLOGY; TRANSITION STATES;

AMMONIA;

EID: 37049018402     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp073083f     Document Type: Article

References (37)

1. Löffler, D. G.; Schmidt, L. D. J. Catal. 1976, 41, 440.
2. Löffler, D. G.; Schmidt, L. D. Surf. Sci. 1976, 59, 195.
3. Guthrie, W. L.; Sokol, J. D.; Somorjai, G. A. Surf. Sci. 1981, 109, 390.
4. Gohndrone, J. M.; Olsen, C. W.; Backman, A. L.; Gow, T. R.; Yagasaki, E.; Masel, R. I. J. Vac. Sci. Technol., A 1989, 7, 1986.
5. Papapolymerou, G.; Bontozoglou, V. J. Mol. Catal., A: Chem. 1997, 120, 165.
6. Weststrate, C.; Bakker, J.; Rienks, E.; Vinod, C.; Matveev, A.; Gorodetskii, V.; Nieuwenhuys, B. J. Catal. 2006, 242, 184.
7. Gorte, R. J.; Schmidt, L. D. Surf. Sci. 1981, 111, 260.
8. Banholzer, W. F.; Gohndrone, J. M.; Hatzikos, G. H.; Lang, J. F.; Masel, R. I.; Park, Y. O.; Stolt, K. J. Vac. Sci. Technol., A 1985, 3, 1559.
9. Gohndrone, J. M.; Park, Y. O.; Masel, R. I. J. Catal. 1985, 95, 244.
10. Gohndrone, J. M.; Masel, R. I. Surf. Sci. 1989, 209, 44.
11. Gee, A. T.; Hayden, B. E. J. Chem. Phys. 2000, 113, 10333.
12. Šljivančanin, Ž.; Hammer, B. Surf. Sci. 2002, 515, 235.
13. Ge, Q.; Neurock, M. J. Am. Chem. Soc. 2004, 126, 1551.
14. Fahmi, A.; van Santen, R. A. Z. Phys. Chem. 1996, 197, 203.
15. Michaelides, A.; Hu, P. J. Am. Chem. Soc. 2000, 122, 9866.
16. Novell-Leruth, G.; Valcárcel, A.; Clotet, A.; Ricart, J.; Pérez-Ramírez, J. J. Phys. Chem. B 2005, 109, 18061.
17. Offermans, W. K.; Jansen, A. P. J.; van Santen, R. A. Surf. Sci. 2006, 600, 1714.
18. Novell-Leruth, G.; Valcárcel, A.; Pérez-Ramírez, J.; Ricart, J. M. J. Phys. Chem. C 2006, 111, 860.
19. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558.
20. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115.
21. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
22. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
23. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
24. Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; pp 11-20.
25. Wyckoff, R. W. Crystal Structures, 2nd ed.; Wiley: London, 1963; Vol. 1.
26. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
27. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
28. Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245.
29. Jónsson, H.; Mills, G.; Jacobsen, K. W. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore, 1998; Chapter 16, pp 385-404.
30. Henkelman, G.; Jóhannesson, G.; Jónsson, H. In Theoretical Methods in Condensed Phase Chemistry; Schwartz, S. D., Ed.; Kluwar Academic Publishers: Dordrecht, The Netherlands, 2000;
31. Vol. 5 of Progress in Theoretical Chemistry and Physics, Chapter 10, pp 269-300.
32. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978.
33. Michaelides, A.; Liu, Z.-P.; Zhang, C. J.; Alavi, A.; King, D. A.; Hu, P. J. Am. Chem. Soc. 2003, 125, 3704.
34. Hammer, B.; Nørskov, J. K. Adv. Catal. 2000, 45, 71.
35. Crawford, P.; Hu, P. J. Chem. Phys. 2006, 124, 044705.
36. Liu, Z.-P.; Hu, P. J. Chem. Phys. 2001, 115, 4977.
37. Boisen, A.; Dahl, S.; Nørskov, J. K.; Christensen, C. H. J. Catal. 2005, 230, 309.