The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry

Journal of Chemical Physics

Volumn 135, Issue 11, 2011, Pages

  Jackson, Bret ^a   Nave, Sven ^b  

^a UNIVERSITY OF MASSACHUSETTS   (United States)

^b INSTITUT DES SCIENCES MOLÉCULAIRES D ORSAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; DISSOCIATIVE CHEMISORPTION; EXCESS ENERGY; HARMONIC APPROXIMATION; IMPACT SITE; NON-ADIABATIC COUPLING; REACTION PATHS; STICKING PROBABILITY; TRANSITION STATE; VIBRATIONAL ENERGIES; VIBRATIONAL EXCITATION; VIBRATIONAL STATE;

CHEMISORPTION; DISSOCIATION; METHANE; MOLECULES; QUANTUM CHEMISTRY;

LATTICE VIBRATIONS;

EID: 80053207330     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3634073     Document Type: Article

References (89)

1. J. H. Larsen and I. Chorkendorff, Surf. Sci. Rep. 35, 163 (1999). 10.1016/S0167-5729(99)00009-6 (Pubitemid 30529847)
2. L. B. F. Juurlink, D. R. Killelea, and A. L. Utz, Prog. Surf. Sci. 84, 69 (2009). 10.1016/j.progsurf.2009.01.001
3. M. B. Lee, Q. Y. Yang, and S. T. Ceyer, J. Chem. Phys. 87, 2724 (1987). 10.1063/1.453060
4. P. M. Holmblad, J. Wambach, and I. Chorkendorff, J. Chem. Phys. 102, 8255 (1995). 10.1063/1.468955
5. P. M. Holmblad, J. H. Larsen, and I. Chorkendorff, J. Chem. Phys. 104, 7289 (1996). 10.1063/1.471395
6. R. C. Egeberg, S. Ullmann, I. Alstrup, C. B. Mullins, and I. Chorkendorff, Surf. Sci. 497, 183 (2002). 10.1016/S0039-6028(01)01428-5 (Pubitemid 34078207)
7. L. B. F. Juurlink, P. R. McCabe, R. R. Smith, C. L. DiCologero, and A. L. Utz, Phys. Rev. Lett. 83, 868 (1999). 10.1103/PhysRevLett.83.868
8. R. R. Smith, D. R. Killelea, D. F. DelSesto, and A. L. Utz, Science 304, 992 (2004). 10.1126/science.1096309 (Pubitemid 38638093)
9. L. B. F. Juurlink, R. R. Smith, D. R. Killelea, and A. L. Utz, Phys. Rev. Lett. 94, 208303 (2005). 10.1103/PhysRevLett.94.208303 (Pubitemid 43272591)
10. D. R. Killelea, V. L. Campbell, N. S. Shuman, and A. L. Utz, Science 319, 790 (2008). 10.1126/science.1152819 (Pubitemid 351225864)
11. D. R. Killelea, V. L. Campbell, N. S. Shuman, R. R. Smith, and A. L. Utz, J. Phys. Chem. C 113, 20618 (2009). 10.1021/jp9065339
12. M. P. Schmidt, P. Maroni, R. D. Beck, and T. R. Rizzo, J. Chem. Phys. 117, 8603 (2002). 10.1063/1.1519860 (Pubitemid 35457568)
13. R. D. Beck, P. Maroni, D. C. Papageorgopoulis, T. T. Dang, M. P. Schmid, and T. R. Rizzo, Science 302, 98 (2003). 10.1126/science.1088996 (Pubitemid 37210695)
14. P. Maroni, D. C. Papageorgopoulis, M. Sacchi, T. T. Dang, R. D. Beck, and T. R. Rizzo, Phys. Rev. Lett. 94, 246104 (2005). 10.1103/PhysRevLett.94.246104 (Pubitemid 41636489)
15. B. L. Yoder, R. Bisson, and R. D. Beck, Science 329, 553 (2010). 10.1126/science.1191751
16. R. Bisson, M. Sacchi, T. T. Dang, B. Yoder, P. Maroni, and R. D. Beck, J. Phys. Chem. A 111, 12679 (2007). 10.1021/jp076082w
17. C. Luntz and D. S. Bethune, J. Chem. Phys. 90, 1274 (1989). 10.1063/1.456132
18. J. Harris, J. Simon, A. C. Luntz, C. B. Mullins, and C. T. Rettner, Phys. Rev. Lett. 67, 652 (1991). 10.1103/PhysRevLett.67.652
19. G. R. Schoofs, C. R. Arumainayagam, M. C. McMaster, and R. J. Madix, Surf. Sci. 215, 1 (1989). 10.1016/0039-6028(89)90696-1
20. D. J. Oakes, M. R. S. McCoustra, and M. A. Chesters, Faraday Discuss. 96, 325 (1993). 10.1039/fd9939600325
21. J. Higgins, A. Conjusteau, G. Scoles, and S. L. Bernasek, J. Chem. Phys. 114, 5277 (2001). 10.1063/1.1349895 (Pubitemid 32380680)
22. R. Bisson, M. Sacchi, and R. D. Beck, J. Chem. Phys. 132, 094702 (2010). 10.1063/1.3328885
23. R. Bisson, M. Sacchi, and R. D. Beck, Phys. Rev. B 82, 121404 (2010). 10.1103/PhysRevB.82.121404
24. H. Yang and J. L. Whitten, Surf. Sci. 255, 193 (1991). 10.1016/0039-6028(91)90021-J (Pubitemid 21707749)
25. H. Yang and J. L. Whitten, J. Chem. Phys. 96, 5529 (1992). 10.1063/1.462690
26. P. Kratzer, B. Hammer, and J. K. Nrskov, J. Chem. Phys. 105, 5595 (1996). 10.1063/1.472399
27. R. M. Watwe, H. S. Bengaard, J. R. Rostrup-Nielsen, J. A. Dumesic, and J. K., Nrskov, J. Catal. 189, 16 (2000). 10.1006/jcat.1999.2699
28. H. S. Bengaard, J. K. Nrskov, J. Sehested, B. S. Clausen, L. P. Nielsen, A. M. Molenbroek, and J. R. Rostrup-Nielsen, J. Catal. 209, 365 (2002). 10.1006/jcat.2002.3579
29. F. Abild-Petersen, O. Lytken, J. Engbaek, G. Nielsen, I. Chorkendorff, and J. K. Nrskov, Surf. Sci. 590, 127 (2005). 10.1016/j.susc.2005.05.057 (Pubitemid 41213122)
30. G. Henkelman, A. Arnaldsson, and H. Jnsson, J. Chem. Phys. 124, 044706 (2006). 10.1063/1.2161193 (Pubitemid 43166352)
31. S. Nave and B. Jackson, Phys. Rev. Lett. 98, 173003 (2007). 10.1103/PhysRevLett.98.173003 (Pubitemid 46676946)
32. S. Nave and B. Jackson, J. Chem. Phys. 127, 224702 (2007). 10.1063/1.2800661 (Pubitemid 350262216)
33. S. Nave and B. Jackson, J. Chem. Phys. 130, 054701 (2009). 10.1063/1.3065800
34. S. Nave, A. K. Tiwari, and B. Jackson, J. Chem. Phys. 132, 054705 (2010). 10.1063/1.3297885
35. M. Hand and J. Harris, J. Chem. Phys. 92, 7610 (1990). 10.1063/1.458198
36. C. Luntz and J. Harris, Surf. Sci. 258, 397 (1991). 10.1016/0039-6028(91) 90934-K
37. G. Henkelman and H. Jnsson, Phy. Rev. Lett. 86, 664 (2001). 10.1103/PhysRevLett.86.664 (Pubitemid 32160189)
38. A. K. Tiwari, S. Nave, and B. Jackson, Phys. Rev. Lett. 103, 253201 (2009). 10.1103/PhysRevLett.103.253201
39. A. K. Tiwari, S. Nave, and B. Jackson, J. Chem. Phys. 132, 134702 (2010). 10.1063/1.3357415
40. A. C. Luntz, Science 302, 70 (2003). 10.1126/science.1090172 (Pubitemid 37210686)
41. A. L. Utz, Curr. Opin. Solid State Mater. Sci. 13, 4 (2009). 10.1016/j.cossms.2009.01.004
42. L. Halonen, S. L. Bernasek, and D. J. Nesbitt, J. Chem. Phys. 115, 5611 (2001). 10.1063/1.1398075 (Pubitemid 32962111)
43. R. Milot and A. P. J. Jansen, Phys. Rev. B 61, 15657 (2000). 10.1103/PhysRevB.61.15657
44. K. G. Prasanna, R. A. Olsen, A. Valdés, and G.-J. Kroes, Phys. Chem. Chem. Phys. 12, 7654 (2010). 10.1039/b924669j
45. S. Nave and B. Jackson, Phys. Rev. B 81, 233408 (2010). 10.1103/PhysRevB.81.233408
46. M.-N. Carré and B. Jackson, J. Chem. Phys. 108, 3722 (1998). 10.1063/1.475766
47. Y. Xiang, J. Z. H. Zhang, and D. Y. Wang, J. Chem. Phys. 117, 7698 (2002). 10.1063/1.1509062 (Pubitemid 35354333)
48. Y. Xiang and J. Z. H. Zhang, J. Chem. Phys. 118, 8954 (2003). 10.1063/1.1567716
49. G. P. Krishnamohan, R. A. Olsen, G.-J. Kroes, F. Gatti, and S. Woittequand, J. Phys. Chem. 133, 144308 (2010). 10.1063/1.3491031
50. V. A. Ukraintsev and I. Harrison, J. Chem. Phys. 101, 1564 (1994). 10.1063/1.468476
51. A. Bukoski and I. Harrison, J. Chem. Phys. 118, 9762 (2003). 10.1063/1.1570393
52. H. L. Abbott, A. Bukoski, and I. Harrison, J. Chem. Phys. 121, 3792 (2004). 10.1063/1.1777221
53. K. M. DeWitt, L. Valadez, H. L. Abbott, K. W. Kolasinski, and I. Harrison, J. Phys. Chem. B 110, 6705 (2006). 10.1021/jp0566865 (Pubitemid 43675362)
54. F. F. Crim, Proc. Natl. Acad. Sci. U.S.A. 105, 12654 (2008). 10.1073/pnas.0803010105
55. Z. H. Kim, H. A. Bechtel, and R. N. Zare, J. Am. Chem. Soc. 123, 1 2714 (2001). 10.1021/ja017180c (Pubitemid 33140411)
56. S. Yoon, R. J. Holiday, and F. F. Crim, J. Phys. Chem. B 109, 8388 (2005). 10.1021/jp0463565 (Pubitemid 40680366)
57. J. C. Corchado, D. G. Truhlar, and J. Espinoza-Garca, J. Chem. Phys. 112, 9375 (2000). 10.1063/1.481602
58. R. A. Marcus, J. Chem. Phys. 45, 4493 (1966). 10.1063/1.1727528
59. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980). 10.1063/1.438959
60. D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. C. Lauderdale, T. Joseph, and D. G. Truhlar, Comput. Phys. Commun. 71, 235 (1992). 10.1016/0010-4655(92)90012-N (Pubitemid 23604425)
61. W. H. Miller and S. Shi, J. Chem. Phys. 75, 2258 (1981). 10.1063/1.442286
62. C. J. Cerjan, S. Shi, and W. H. Miller, J. Phys. Chem. 86, 2244 (1982). 10.1021/j100209a020
63. W. H. Miller and S. Schwartz, J. Chem. Phys. 77, 2378 (1982). 10.1063/1.444159
64. S. Schwartz and W. H. Miller, J. Chem. Phys. 79, 3759 (1983). 10.1063/1.446308
65. W. H. Miller, J. Phys. Chem. 87, 3811 (1983). 10.1021/j100243a007
66. K. Yamashita and W. H. Miller, J. Chem. Phys. 82, 5475 (1985). 10.1063/1.448582
67. S. Kato and K. Morokuma, J. Chem. Phys. 73, 3900 (1980). 10.1063/1.440576
68. G. D. Billing, Chem. Phys. 277, 325 (2002). 10.1016/S0301-0104(02)00332-4
69. G. D. Billing, Chem. Phys. 89, 199 (1984); 10.1016/0301-0104(84)85309-4
70. G. D. Billing, Chem. Phys. 135, 423 (1989); 10.1016/0301-0104(89)80118-1
71. G. D. Billing, Chem. Phys. 146, 63 (1990). 10.1016/0301-0104(90)90006-U
72. C. J. Stopera, L. L. Bladow, W. D. Thweatt, and M. Page, J. Phys. Chem. A 112, 11931 (2008). 10.1021/jp806071g
73. H. Wang and W. L. Hase, Chem. Phys. 212, 247 (1996). 10.1016/S0301- 0104(96)00209-1 (Pubitemid 126154766)
74. J.-Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 108, 7085 (1998). 10.1063/1.476126
75. J.-Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 109, 7051 (1998). 10.1063/1.477388 (Pubitemid 128674370)
76. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
77. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
78. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
79. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
80. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
81. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
82. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
83. P. E. Blchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
84. G. Henkelman, B. P. Uberuaga, and H. Jnsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
85. G. Henkelman and H. Jnsson, J. Chem. Phys. 113, 9978 (2000). 10.1063/1.1323224 (Pubitemid 32076892)
86. J. Dai and J. C. Light, J. Chem. Phys. 107, 1676 (1997). 10.1063/1.474520
87. L. B. F. Juurlink, R. R. Smith, and A. L. Utz, Faraday Discuss. 117, 147 (2000). 10.1039/b003708g
88. J. Dai and J. Z. H. Zhang, J. Phys. Chem. 100, 6898 (1996). 10.1021/jp9536662
89. D. H. Zhang, Q. Wu, and J. Z. H. Zhang, J. Chem. Phys. 102, 124 (1995). 10.1063/1.469382