Adsorption and dissociation of H 2O on a W(111) surface: A computational study

Journal of Physical Chemistry C

Volumn 111, Issue 46, 2007, Pages 17333-17339

  Chen, Hsin Tsung ^a   Musaev, Djamaladdin G ^a   Lin, M C ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ACTIVATION; BRIDGE SITES;

ADSORPTION; COMPUTATIONAL METHODS; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON ENERGY LOSS SPECTROSCOPY; POTENTIAL ENERGY SURFACES;

WATER;

EID: 37149018542     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp074472c     Document Type: Article

References (35)

1. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 1.
2. Thiel, P. A.; Madey, T. E. Surf. Sci. Rep. 1987, 7, 211.
3. Morgenstern, K.; Nieminen, J. Phys. Rev. Lett. 2002, 88, 66102.
4. Morgenstern, K.; Rieder, K.-H. J. Chem. Phys. 2002, 116, 5746.
5. Mitsui, T.; Rose, M. K.; Fomin, E.; Ogletree, D. F.; Salmeron, M. Science (Washington, DC, U.S.) 2002, 297, 1850.
6. Pirug, G.; Ritke, C.; Bonzel, H. P. Surf. Sci. 1991, 241, 289.
7. Morgenstern, K.; Michely, T.; Comsa, G. Phys. Rev. Lett. 1996, 77, 703.
8. Ruuska, H.; Pakkanen, T. A.; Rowley, R. L. J. Phys. Chem. B 2004, 108, 2614.
9. Ren, J.; Meng, S. J. Am. Chem. Soc. 2006, 128, 9282.
10. Meng, S.; Wang, E. G.; Gao, S. Phys. Rev. B 2004, 69, 195404.
11. Feibelman, P. J. Science (Washington, DC, U.S.) 2002, 295, 99.
12. Menzel, D. Science (Washington, DC, U.S.) 2002, 295, 58.
13. Ageev, V. N.; Ionov, N. I.; Ustinov, Y. K. Zh. Tekh. Fiz. 1969, 39, 1337.
14. Goryachkovskii, Y. G.; Kostikov, V. I.; Solodkin, G. A. Zh. Fiz. Khim. 1976, 50, 1959.
15. Ustinov, Y. K.; Ionov, N. I. Zh. Tekh. Fiz. 1967, 37, 2046.
16. Hwu, H. H.; Polizzotti, B. D.; Chen, J. G. J. Phys. Chem. B 2001, 105, 10045.
17. Bryl, R.; Blaszczyszyn, R.; Galewska, E. Vacuum 1997, 48, 332.
18. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
19. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558.
20. Blochl, P. Phys. Rev. B 1994, 17, 953.
21. Perdew, J. P.; Chevary, J. A.; Vosco, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
22. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
23. Zhang, Y.; Yang, W. Phys. Rev. Lett. 1998, 80, 890.
24. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
25. Henkelman, G.; Uberuaga, B. P.; Jönsson, H. J. Chem. Phys. 2000, 113, 9901.
26. Mills, G.; Jönsson, H.; Schenter, G. Surf. Sci. 1995, 324, 305.
27. (a) Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Science: Cambridge, MA, 1990.
28. (b) Klippenstein, S. J.; Wagner, A. F.; Dunbar, R. C.; Wardlaw, D. M.; Robertson, S. H. Variflex 1999.
29. Villars, P.; Calvert, L. D. Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed.; ASM International: Materials Park, OH, 1991.
30. (a) Kern, C. W.; Karplw, M. Water: A Comprehensive Treatise; Plenum: New York, 1972.
31. (b) Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV; Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
32. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Consolidated Volume 1; NSRDS-NBS 39, 1972, 167 pp.
33. Hammer, B. Phys. Rev. B 1999, 59, 7413.
34. Rettner, C. T.; Ashfold, M. N. R. Dynamics of Gas-Surface Interaction; Springer-Verlag: Berlin, 1991; Ch. 5.
35. Liu, N.; Rykov, R. A.; Chen, J. G. Surf. Sci. 2001, 487, 107.