Density functional theory comparison of water dissociation steps on Cu, Au, Ni, Pd, and Pt

Journal of Physical Chemistry C

Volumn 113, Issue 17, 2009, Pages 7269-7276

  Phatak, Abhijit A ^a,b   Delgass, W Nicholas ^a   Ribeiro, Fabio H ^a   Schneider, William F ^a,c  

^a PURDUE UNIVERSITY   (United States)

^b University of Notre Dame   (United States)

^c UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-PLANE; ADSORPTION SITE; AU(1 1 1 ); BACKGROUND PRESSURE; CO OXIDATION; CU(1 1 1); DISSOCIATION PRODUCTS; EQUILIBRIUM MODELS; H-ABSTRACTION; LANGMUIR; LOW TEMPERATURES; MINIMUM ENERGY PATHS; ORDERS OF MAGNITUDE; PT(111); SUPER CELL; SURFACE COVERAGES; WATER DISSOCIATION; WATER-GAS SHIFTS;

ACTIVATION ENERGY; ADSORPTION; BINDING ENERGY; BINDING SITES; DISSOCIATION; NICKEL; PALLADIUM; PLATINUM; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY;

EID: 65549092407     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp810216b     Document Type: Article

References (68)

1. Thiel, P. A.; Madey, T. E. Surf. Sci. Rep. 1987, 7, 211.
2. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 1.
3. Berzelius, J. J. Jahresber. Chem. 1837, 15, 237.
4. Morgenstern, M.; Michely, T.; Comsa, G. Phys. Rev. Lett. 1996, 77, 703.
5. Michaelides, A. Appl. Phys. A: Mater. Sci. Process. 2006, 85, 415.
6. Meng, S.; Wang, E. G.; Gao, S. Phys. Rev. B 2004, 69, 195404.
7. Morgenstern, K.; Rieder, K.-H. Chem. Phvs. Lett. 2002, 358, 250.
8. Mitsui, T.; Rose, M. K.; Fomin, E.; Ogletree, D. F.; Salmeron, M. Science 2002, 297, 1850.
9. Morgenstern, K.; Rieder, K.-H. J. Chem. Phys. 2002, 116, 5746.
10. Verdaguer, A.; Sacha, G. M.; Bluhm, H.; Salmeron, M. Chem. Rev. 2006, 106, 1478.
11. Michaelides, A.; Ranea, V. A.; de Andres, P. L.; King, D. A. Phys. Rev. Lett. 2003, 90, 216102:1.
12. Bedurftig, K.; Volkening, S.; Wang, Y.; Wintterlin, J.; Jacobi, K.; Ertl, G. J. Chem. Phys. 1999, 111, 11147.
13. Feibelman, P. J. Science 2002, 295, 99.
14. Karlberg, G S.; Olsson, F. E.; Persson, M.; Wahnström, G. J. Chem. Phys. 2003, 119, 4865.
15. Karlberg, G. S.; Wahnstrom, G. Phys. Rev. Lett. 2004, 92, 136103: 1.
16. Mchaelides, A.; Hu, P. J. Am. Chem. Soc. 2001, 123, 4235.
17. Mchaelides, A.; Hu, P. J. Chem. Phys. 2001, 114, 513.
18. Volkening, S.; Bedurftig, K.; Jacobi, K.; Wintterlin, J.; Ertl, G Phys. Rev. Lett. 1999, 83, 2672.
19. Cao, Y.; Chen, Z.-X. Surf. Sci. 2006, 600, 4572.
20. Gokhale, A. A.; Dumesic, J. A.; Mavrikakis, M. J. Am. Chem. Soc. 2008, 130, 1402.
21. Grabow, L. C; Gokhale, A. A.; Evans, S. T.; Dumesic, J. A.; Mavrikakis, M. J. Phys. Chem. C 2008, 112, 4608.
22. Kandoi, S.; Gokhale, A. A.; Grabow, L. C.; Dumesic, J. A.; Mavrikakis, M. Catal. Lett. 2004, 93, 93.
23. Pozzo, M.; Carlini, G.; Rosei, R.; Alfe, D. J. Chem. Phys. 2007, 126, 164706.
24. Wang, G.-C; Tao, S.-X.; Bu, X.-H. J. Catal. 2006, 244, 10.
25. Phatak, A. A.; Koryabkina, N.; Rai, S.; Ratts, J. L.; Ruettinger, W.; Farrauto, R. J.; Blau, G. E.; Delgass, W. N.; Ribeiro, F. H. Catal. Today 2007, 123, 224.
26. Ovesen, C. V.; Stoltze, P.; Nørskov, J. K.; Campbell, C. T. J. Catal. 1992, 134, 445.
27. Koryabkina, N. A.; Phatak, A. A.; Ruettinger, W. F.; Farrauto, R. J.; Ribeiro, F. H. J. Catal. 2003, 217, 233.
28. Schumacher, N.; Boisen, A.; Dahl, S.; Gokhale, A. A.; Kandoi, S.; Grabow, L. C.; Dumesic, J. A.; Mavrikakis, M.; Chorkendorff, I. J. Catal. 2005, 229, 265.
29. Mhadeshwar, A. B.; Vlachos, D. G. J. Phys. Chem. B 2004, 108, 15246.
30. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169.
31. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15.
32. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
33. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
34. White, J. A.; Bird, D. M. Phys. Rev. B 1994, 50, 4954.
35. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
36. Methfessel, M; Paxton, A. T. Phye. Rev. B 1989, 40, 3616.
37. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901.
38. Greeley, J.; Norskov, J. K.; Mavrikakis, M. Annu. Rev. Phys. Chem 2002, 53, 319.
39. Wang, G.; Jiang, L.; Cai, Z.; Pan, Y.; Guan, N.; Wu, Y.; Zhao, X.; Li, Y.; Sun, Y.; Zhong, B. J. Mol. Struct. (THEOCHEM) 2002, 371, 589-590.
40. Stromquist, J.; Bengtsson, L.; Persson, M.; Hammer, B. Surf. Sci. 1998, 397, 382.
41. Sakong, S.; Gross, A. Surf. Sci. 2003, 525, 107.
42. Paul, J.-F.; Sautet, P. J. Phys. Chem. B 1998, 102, 1578.
43. Nie, J. L.; Xiao, H. Y.; Zu, X. T. Chem. Phys. 2006, 321, 48.
44. Mei, D.; Hansen, E. W.; Neurock, M. J. Phys. Chem. B 2003, 107, 798.
45. Mattsson, A.; Panas, I.; Siegbahn, P.; Wahlgren, U.; Akeby, H. Phys. Rev. B 1987, 36, 7389.
46. Legare, P. Surf. Sci. 2004, 559, 169.
47. Ford, D. C; Xu, Y.; Mavrikakis, M. Surf. Sci. 2005, 587, 159.
48. Dong, W.; Kresse, G.; Furthmuller, J.; Hafner, J. Phys. Rev. B 1996, 54, 2157.
49. Teliska, M.; O'Grady, W. E.; Ramaker, D. E. J. Phys. Chem. B 2005, 109, 8076.
50. Perron, N.; Pineau, N.; Arquis, E.; Rayez, J. C; Salin, A. Surf. Sci. 2005, 599, 160.
51. Lynch, M.; Hu, P. Surf. Sci. 2000, 458, 1.
52. Legare, P. Surf. Sci. 2005, 580, 137.
53. Feibelman, P. J.; Hafner, J.; Kresse, G. Phys. Rev. B 1998, 58, 2179.
54. Xu, Y.; Mavrikakis, M. Surf. Sci. 2001, 494, 131.
55. Greeley, J.; Mavrikakis, M. J. Catal. 2002, 208, 291.
56. Neyman, K. M.; Lim, K. H; Chen, Z.-X.; Moskaleva, L. V.; Bayer, A.; Reindl, A.; Borgmann, D.; Denecke, R.; Steinruck, H.-P.; Rosch, N. Phys. Chem. Chem. Phys. 2007, 9, 3470.
57. Zhang, C. J.; Baxter, R. J.; Hu, P.; Alavi, A.; Lee, M.-H. J. Chem Phys. 2001, 115, 5272.
58. Xu, Y.; Mavrikakis, M. J. Phys. Chem. B 2003, 107, 9298.
59. Barton, D. G.; Podkolzin, S. G. J. Phys. Chem. B 2005, 109, 2262.
60. Shi, H.; Stampfl, C. Phys. Rev. B 2007, 76, 075327.
61. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999, 59, 7413.
62. Greeley, J.; Krekelberg, W. P.; Mavrikakis, M. Angew. Chem., Int. Ed. 2004, 43, 4296.
63. Watson, G. W.; Wells, R. P. K.; Willock, D. J.; Hutchings, G. J. J. Phys. Chem. B 2001, 105, 4889.
64. Conrad, H.; Ertl, G.; Latta, E. E. Surf. Sci. 1974, 41, 435.
65. Loffreda, D.; Simon, D.; Sautet, P. J. Chem. Phys. 1998, 108, 6447.
66. Karlberg, G. S. Phys. Rev. B 2006, 74, 153414.
67. NIST Standard Reference Database; National Institute of Standards and Technology: Gaithersburg, MD, 2005.
68. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.