Static surface temperature effects on the dissociation of H 2 and D 2 on Cu(111)

Journal of Chemical Physics

Volumn 137, Issue 5, 2012, Pages

  Wijzenbroek, M ^a   Somers, M F ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ALIGNMENT PARAMETER; CU(1 1 1); ENERGY EXCHANGES; HIGH ENERGY; HYDROGEN MOLECULE; LOW ENERGIES; LOW SURFACE TEMPERATURE; LOWER ENERGIES; MOLECULE SURFACE; QUADRUPOLES; REACTION PROBABILITY; SUDDEN APPROXIMATION; SURFACE ATOMS; SURFACE TEMPERATURES;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; QUANTUM CHEMISTRY; REACTION KINETICS; SURFACE PROPERTIES; SURFACE REACTIONS;

ATMOSPHERIC TEMPERATURE;

EID: 84864851303     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4738956     Document Type: Article

References (65)

1. C. Díaz, R. A. Olsen, D. J. Auerbach, and G. J. Kroes, Phys. Chem. Chem. Phys. 12, 6499 (2010). 10.1039/c001956a
2. C. Díaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach, and G. J. Kroes, Science 326, 832 (2009). 10.1126/science.1178722
3. J. Dai and J. C. Light, J. Chem. Phys. 108, 7816 (1998). 10.1063/1.476217
4. J. Dai and J. C. Light, J. Chem. Phys. 107, 1676 (1997). 10.1063/1.474520
5. J. Dai, J. Sheng, and J. Z. H. Zhang, J. Chem. Phys. 101, 1555 (1994). 10.1063/1.467778
6. J. Dai and J. Z. H. Zhang, J. Chem. Phys. 102, 6280 (1995). 10.1063/1.469074
7. J. Dai and J. Z. H. Zhang, Surf. Sci. 319, 193 (1994). 10.1016/0039-6028(94)90582-7
8. G. R. Darling and S. Holloway, Surf. Sci. 321, L189 (1994). 10.1016/0039-6028(94)90173-2
9. G. R. Darling and S. Holloway, J. Chem. Phys. 101, 3268 (1994). 10.1063/1.467574
10. G. R. Darling and S. Holloway, Surf. Sci. 307-309, 153 (1994). 10.1016/0039-6028(94)90386-7
11. G. R. Darling and S. Holloway, J. Chem. Phys. 97, 734 (1992). 10.1063/1.463574
12. A. Forni, G. Wiesenekker, E. J. Baerends, and G. F. Tantardini, J. Phys.: Condens. Matter 7, 7195 (1995). 10.1088/0953-8984/7/36/009
13. A. Forni, G. Wiesenekker, E. J. Baerends, and G. F. Tantardini, Int. J. Quantum Chem. 52, 1067 (1994). 10.1002/qua.560520431
14. A. Gross, B. Hammer, M. Scheffler, and W. Brenig, Phys. Rev. Lett. 73, 3121 (1994). 10.1103/PhysRevLett.73.3121
15. B. Hammer, M. Scheffler, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994). 10.1103/PhysRevLett.73.1400
16. S. Nave, D. Lemoine, M. F. Somers, S. M. Kingma, and G. J. Kroes, J. Chem. Phys. 122, 214709 (2005). 10.1063/1.1902944
17. U. Nielsen, D. Halstead, S. Holloway, and J. K. Norskov, J. Chem. Phys. 93, 2879 (1990). 10.1063/1.458873
18. J. Sheng and J. Z. H. Zhang, J. Chem. Phys. 99, 1373 (1993). 10.1063/1.466181
19. M. F. Somers, S. M. Kingma, E. Pijper, G. J. Kroes, and D. Lemoine, Chem. Phys. Lett. 360, 390 (2002). 10.1016/S0009-2614(02)00869-2
20. G. Anger, A. Winkler, and K. D. Rendulic, Surf. Sci. 220, 1 (1989). 10.1016/0039-6028(89)90459-7
21. H. F. Berger, M. Leisch, A. Winkler, and K. D. Rendulic, Chem. Phys. Lett. 175, 425 (1990). 10.1016/0009-2614(90)85558-T
22. S. J. Gulding, A. M. Wodtke, H. Hou, C. T. Rettner, H. A. Michelsen, and D. J. Auerbach, J. Chem. Phys. 105, 9702 (1996). 10.1063/1.472979
23. H. Hou, S. J. Gulding, C. T. Rettner, A. M. Wodtke, and D. J. Auerbach, Science 277, 80 (1997). 10.1126/science.277.5322.80
24. H. A. Michelsen and D. J. Auerbach, J. Chem. Phys. 94, 7502 (1991). 10.1063/1.460182
25. H. A. Michelsen, C. T. Rettner, and D. J. Auerbach, Surf. Sci. 272, 65 (1992). 10.1016/0039-6028(92)91422-8
26. H. A. Michelsen, C. T. Rettner, and D. J. Auerbach, Phys. Rev. Lett. 69, 2678 (1992). 10.1103/PhysRevLett.69.2678
27. H. A. Michelsen, C. T. Rettner, D. J. Auerbach, and R. N. Zare, J. Chem. Phys. 98, 8294 (1993). 10.1063/1.464535
28. M. J. Murphy and A. Hodgson, J. Chem. Phys. 108, 4199 (1998). 10.1063/1.475818
29. C. T. Rettner, D. J. Auerbach, and H. A. Michelsen, Phys. Rev. Lett. 68, 1164 (1992). 10.1103/PhysRevLett.68.1164
30. C. T. Rettner, H. A. Michelsen, and D. J. Auerbach, J. Chem. Phys. 102, 4625 (1995). 10.1063/1.469511
31. C. T. Rettner, H. A. Michelsen, and D. J. Auerbach, Chem. Phys. 175, 157 (1993). 10.1016/0301-0104(93)80235-2
32. D. Wetzig, M. Rutkowski, R. David, and H. Zacharias, Europhys. Lett. 36, 31 (1996). 10.1209/epl/i1996-00183-2
33. P. Nieto, E. Pijper, D. Barredo, G. Laurent, R. A. Olsen, E. J. Baerends, G. J. Kroes, and D. Farías, Science 312, 86 (2006). 10.1126/science. 1123057
34. A. Gross and A. Dianat, Phys. Rev. Lett. 98, 206107 (2007). 10.1103/PhysRevLett.98.206107
35. F. Nattino, C. Díaz, B. Jackson, and G. J. Kroes, Phys. Rev. Lett. 108, 236104 (2012). 10.1103/PhysRevLett.108.236104
36. F. R. Kroeger and C. A. Swenson, J. Appl. Phys. 48, 853 (1977). 10.1063/1.323746
37. I. E. Leksina and S. I. Novikova, Soviet Phys. Solid State 5, 798 (1963).
38. K. H. Chae, H. C. Lu, and T. Gustafsson, Phys. Rev. B 54, 14082 (1996). 10.1103/PhysRevB.54.14082
39. V. F. Sears and S. A. Shelley, Acta Crystallographica A47, 441 (1991). 10.1107/S0108767391002970
40. E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Phys. Rev. 155, 619 (1967). 10.1103/PhysRev.155.619
41. M. Dohle and P. Saalfrank, Surf. Sci. 373, 95 (1997). 10.1016/S0039-6028(96)01143-0
42. M. Dohle, P. Saalfrank, and T. Uzer, J. Chem. Phys. 108, 4226 (1998). 10.1063/1.475821
43. M. Dohle, P. Saalfrank, and T. Uzer, Surf. Sci. 409, 37 (1998). 10.1016/S0039-6028(98)00194-0
44. M. Hand and J. Harris, J. Chem. Phys. 92, 7610 (1990). 10.1063/1.458198
45. A. C. Luntz and J. Harris, Surf. Sci. 258, 397 (1991). 10.1016/0039-6028(91)90934-K
46. P. Saalfrank and W. H. Miller, Surf. Sci. 303, 206 (1994). 10.1016/0039-6028(94)90634-3
47. H. F. Busnengo, W. Dong, P. Sautet, and A. Salin, Phys. Rev. Lett. 87, 127601 (2001). 10.1103/PhysRevLett.87.127601
48. S. Nave and B. Jackson, Phys. Rev. Lett. 98, 173003 (2007). 10.1103/PhysRevLett.98.173003
49. S. Nave and B. Jackson, J. Chem. Phys. 127, 224702 (2007). 10.1063/1.2800661
50. N. Pineau, H. F. Busnengo, J. C. Rayez, and A. Salin, J. Chem. Phys. 122, 214705 (2005). 10.1063/1.1924550
51. M. Bonfanti, C. Díaz, M. F. Somers, and G. J. Kroes, Phys. Chem. Chem. Phys. 13, 4552 (2011). 10.1039/c0cp01746a
52. A. K. Tiwari, S. Nave, and B. Jackson, J. Chem. Phys. 132, 134702 (2010). 10.1063/1.3357415
53. A. K. Tiwari, S. Nave, and B. Jackson, Phys. Rev. Lett. 103, 253201 (2009). 10.1103/PhysRevLett.103.253201
54. H. F. Busnengo, A. Salin, and W. Dong, J. Chem. Phys. 112, 7641 (2000). 10.1063/1.481377
55. R. Drautz, M. Fänhle, and J. M. Sanchez, J. Phys.: Condens. Matter 16, 3843 (2004). 10.1088/0953-8984/16/23/005
56. J. Ludwig, D. G. Vlachos, A. C. T. van Duin, and W. A. Goddard, J. Phys. Chem. B 110, 4274 (2006). 10.1021/jp0561064
57. P. Valentini, T. E. Schwartzentruber, and I. Cozmuta, J. Chem. Phys. 133, 084703 (2010). 10.1063/1.3469810
58. Y. Xiao, W. Dong, and H. F. Busnengo, J. Chem. Phys. 132, 014704 (2010). 10.1063/1.3265854
59. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
60. B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
61. C. C. Marston and G. G. Balint-Kurti, J. Chem. Phys. 91, 3571 (1989). 10.1063/1.456888
62. J. Stoer and R. Burlisch, Introduction to Numerical Analysis (Springer, New York, 1980).
63. M. Bonfanti, personal communication (2011).
64. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
65. D. P. Anderson, in Proceedings of the 5th IEEE/ACM International Workshop on Grid Computing, Pittsburgh, PA, 2004.