An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(1 1 1) surface

Catalysis Today

Volumn 202, Issue 1, 2013, Pages 87-97

  Filhol, Jean Sébastien ^a   Doublet, Marie Liesse ^a  

^a UNIV MONTPELLIER   (France)

Author keywords

Density functional theory; Disproportionation; Electrochemistry; Fukui function; Orbital analysis; Pd(1 1 1) surface; Stability diagram; Water monolayer

Indexed keywords

DISPROPORTIONATIONS; FUKUI FUNCTIONS; ORBITAL ANALYSIS; PD(1 1 1); STABILITY DIAGRAM; WATER MONOLAYERS;

ADSORPTION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; MONOLAYERS; PALLADIUM;

ELECTROCHEMISTRY;

EID: 84870482452     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2012.04.023     Document Type: Article

References (48)

1. M. Janik, C. Taylor, and M. Neurock Topics in Catalysis 46 2007 306 319
2. J.S. Filhol, and M. Neurock Angewandte Chemie International Edition 45 2006 402 406
3. A. Hodgson, and S. Haq Surface Science Reports 64 2009 381 451
4. P.A. Thiel, and T.E. Madey Surface Science Reports 7 1987 211 385
5. P.J. Feibelman Science 295 2002 99 102
6. A. Michaelides, A. Alavi, and D.A. King Physical Review B 69 2004 113404
7. S. Meng, E.G. Wang, C. Frischkorn, M. Wolf, and S.W. Gao Chemical Physics Letters 402 2005 384 388
8. S. Meng, L.F. Xu, E.G. Wang, and S.W. Gao Physical Review Letters 89 2002 176104
9. J. Cerda, A. Michaelides, M.L. Bocquet, P.J. Feibelman, T. Mitsui, M. Rose, E. Fomin, and M. Salmeron Physical Review Letters 93 2004
10. S. Schnur, and A. Gross New Journal of Physics 11 2009 125003
11. A. Shavorskiy, M.J. Gladys, and G. Held Physical Chemistry Chemical Physics 10 2008 6150 6159
12. A.H. Michael Surface Science Reports 46 2002 1 308
13. J. Carrasco, B. Santra, J. Klimes, and A. Michaelides Physical Review Letters 106 2011 026101
14. S. Duan, D.Y. Wu, X. Xu, Y. Luo, and Z.Q. Tian Journal of Physical Chemistry C 114 2010 4051 4056
15. J.S. Filhol, and M.L. Bocquet Chemical Physics Letters 438 2007 203 207
16. X.Z. Li, M.I.J. Probert, A. Alavi, and A. Michaelides Physical Review Letters 104 2010 066102
17. K. Andersson, A. Nikitin, L.G.M. Pettersson, A. Nilsson, and H. Ogasawara Physical Review Letters 93 2004 196101
18. M. Tatarkhanov, D.F. Ogletree, F. Rose, T. Mitsui, E. Fomin, S. Maier, M. Rose, J.I. Cerda, and M. Salmeron Journal of the American Chemical Society 131 2009 18425 18434
19. K. Morgenstern, and J. Nieminen The Journal of Chemical Physics 120 2004 10786 10791
20. Z.D. Schultz, S.K. Shaw, and A.A. Gewirth Journal of the American Chemical Society 127 2005 15916 15922
21. M.L. Bocquet, and N. Lorente Journal of Chemical Physics 130 2009 124702
22. J. Weissenrieder, A. Mikkelsen, J.N. Andersen, P.J. Feibelman, and G. Held Physical Review Letters 93 2004 196102
23. M. Mamatkulov, and J.S. Filhol Physical Chemistry Chemical Physics 13 2011 7675 7684
24. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 77 1996 3865 3868
25. P.E. Blochl Physical Review B 50 1994 17953 17979
26. G. Kresse, and D. Joubert Physical Review B 59 1999 1758 1775
27. G. Kresse, and J. Furthmuller Computational Materials Science 6 1996 15 50
28. G. Kresse, and Hafner Journal of Physical Review B 49 1994 14251
29. A.B. Anderson, and T.V. Albu Journal of the American Chemical Society 121 1999 11855 11863
30. I. Dabo, Ph.D. Thesis, Massachusetts Institute of Technology (2008).
31. A.Y. Lozovoi, and A. Alavi Physical Review B 68 2003 245416
32. J.K. Norskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jonsson Journal of Physical Chemistry B 108 2004 17886 17892
33. M. Otani, and O. Sugino Physical Review B 73 2006 115407
34. C.D. Taylor, S.A. Wasileski, J.S. Filhol, and M. Neurock Physical Review B 73 2006 165402
35. J.O.M. Bockris, and S.D.J. Argade Chemistry and Physics 49 1968 5133
36. R. Gomer, and G. Tryson Journal of Chemical Physics 66 1977 4413 4424
37. H. Reiss, and A. Heller Journal of Physical Chemistry 89 1985 4207 4213
38. G. Rostamikia, and M.J. Janik Journal of the Electrochemical Society 156 2009 B86 B92
39. R.G. Parr, and W. Yang Journal of the American Chemical Society 106 1984 4049 4050
40. C. Clay, L. Cummings, and A. Hodgson Surface Science 601 2007 562 568
41. M.J. Gladys, A.A. El Zein, A. Mikkelsen, J.N. Andersen, and G. Held Surface Science 602 2008 3540 3549
42. J.S. Filhol, C. Combelles, R. Yazami, and M.L. Doublet Journal of Physical Chemistry C 112 2008 3982 3988
43. T.C. Leung, C.L. Kao, W.S. Su, Y.J. Feng, and C.T. Chan Physical Review B 68 2003 195408
44. E. Wigner, and Bardeen Journal of Physical Review 48 1935 84 87
45. M.J. Janik, C.D. Taylor, and M. Neurock Journal of the Electrochemical Society 156 2009 B126 B135
46. T. Ikeshoji, M. Otani, I. Hamada, and Y. Okamoto Physical Chemistry Chemical Physics 13 2011 20223 20227
47. S. Laref, Y. Li, M.L. Bocquet, F. Delbecq, P. Sautet, and D. Loffreda Physical Chemistry Chemical Physics 13 2011 11827 11837
48. P.J. Feibelman, N.C. Bartelt, S. Nie, and K. Thurmer The Journal of Chemical Physics 133 2010 154703 154707