Methane dissociative chemisorption and detailed balance on Pt(111): Dynamical constraints and the modest influence of tunneling

Journal of Chemical Physics

Volumn 139, Issue 21, 2013, Pages

  Donald, S B ^a   Navin, J K ^a   Harrison, I ^a  

^a UNIVERSITY OF VIRGINIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATIVE DESORPTIONS; DISSOCIATIVE CHEMISORPTION; DYNAMICAL CONSTRAINTS; ELECTRONIC STRUCTURE CALCULATIONS; GENERALIZED GRADIENTS; MOLECULAR TRANSLATIONS; PRODUCT STATE DISTRIBUTIONS; TRANSLATIONAL ENERGY DISTRIBUTIONS;

CHEMISORPTION; CONSTRAINT THEORY; DESORPTION; DROPS; ELECTRONIC STRUCTURE; EXPERIMENTS; METHANE; PLATINUM;

DISSOCIATION;

EID: 84903362243     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4837697     Document Type: Article

References (73)

1. J. M. Wei and E. Iglesia, J. Catal. 224, 370 (2004). 10.1016/j.jcat.2004. 02.032
2. J. M. Wei and E. Iglesia, J. Phys. Chem. B 108, 4094 (2004). 10.1021/jp036985z
3. J. G. Jakobsen, T. L. Jorgensen, I. Chorkendorff, and J. Sehested, Appl. Catal., A 377, 158 (2010). 10.1016/j.apcata.2010.01.035
4. J. G. Jakobsen, M. Jakobsen, I. Chorkendorff, and J. Sehested, Catal. Lett. 140, 90 (2010). 10.1007/s10562-010-0436-7
5. G. Jones, J. G. Jakobsen, S. S. Shim, J. Kleis, M. P. Andersson, J. Rossmeisl, F. Abild-Pedersen, T. Bligaard, S. Helveg, B. Hinnemann, J. R. Rostrup-Nielsen, I. Chorkendorff, J. Sehested, and J. K. Norskov, J. Catal. 259, 147 (2008). 10.1016/j.jcat.2008.08.003
6. C. N. Stewart and G. Ehrlich, J. Chem. Phys. 62, 4672 (1975). 10.1063/1.430415
7. C. T. Rettner, H. E. Pfnur, and D. J. Auerbach, Phys. Rev. Lett. 54, 2716 (1985). 10.1103/PhysRevLett.54.2716
8. M. B. Lee, Q. Y. Yang, S. L. Tang, and S. T. Ceyer, J. Chem. Phys. 85, 1693 (1986). 10.1063/1.451211
9. 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
10. 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
11. V. A. Ukraintsev and I. Harrison, J. Chem. Phys. 101, 1564 (1994). 10.1063/1.468476
12. J. H. Larsen and I. Chorkendorff, Surf. Sci. Rep. 35, 163 (1999). 10.1016/S0167-5729(99)00009-6
13. A. Bukoski, D. Blumling, and I. Harrison, J. Chem. Phys. 118, 843 (2003). 10.1063/1.1525803
14. L. B. F. Juurlink, D. R. Killelea, and A. L. Utz, Prog. Surf. Sci. 84, 69 (2009). 10.1016/j.progsurf.2009.01.001
15. B. Jackson and S. Nave, J. Chem. Phys. 135, 114701 (2011). 10.1063/1.3634073
16. B. Jackson and S. Nave, J. Chem. Phys. 138, 174705 (2013). 10.1063/1.4802008
17. 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
18. M. P. Schmid, P. Maroni, R. D. Beck, and T. R. Rizzo, J. Chem. Phys. 117, 8603 (2002). 10.1063/1.1519860
19. S. B. Donald and I. Harrison, Phys. Chem. Chem. Phys. 14, 1784 (2012). 10.1039/c2cp22895e
20. A. P. J. Jansen, and H. Burghgraef, Surf. Sci. 344, 149 (1995). 10.1016/0039-6028(96)80003-3
21. M. N. Carré and B. Jackson, J. Chem. Phys. 108, 3722 (1998). 10.1063/1.475766
22. Y. Xiang, J. Z. H. Zhang, and D. Y. Wang, J. Chem. Phys. 117, 7698 (2002). 10.1063/1.1509062
23. G. P. Krishnamohan, R. A. Olsen, G. J. Kroes, F. Gatti, and S. Woittequand, J. Chem. Phys. 133, 144308 (2010). 10.1063/1.3491031
24. B. Jiang and H. Guo, J. Phys. Chem. C 117, 16127 (2013). 10.1021/jp405720c
25. J. K. Navin, S. B. Donald, D. G. Tinney, G. W. Cushing, and I. Harrison, J. Chem. Phys. 136, 061101 (2012). 10.1063/1.3685833
26. G. W. Cushing, J. K. Navin, L. Valadez, V. Johánek, and I. Harrison, Rev. Sci. Instrum. 82, 044102 (2011). 10.1063/1.3577076
27. A. C. Luntz and D. S. Bethune, J. Chem. Phys. 90, 1274 (1989). 10.1063/1.456132
28. W. H. Miller, J. Am. Chem. Soc. 101, 6810 (1979). 10.1021/ja00517a004
29. V. A. Ukraintsev and I. Harrison, Surf. Sci. 286, L571 (1993). 10.1016/0039-6028(93)90405-9
30. K. Watanabe, M. C. Lin, Y. A. Gruzdkov, and Y. Matsumoto, J. Chem. Phys. 104, 5974 (1996). 10.1063/1.471329
31. K. G. Prasanna, R. A. Olsen, A. Valdes, and G. J. Kroes, Phys. Chem. Chem. Phys. 12, 7654 (2010). 10.1039/b924669j
32. M. Sacchi, D. J. Wales, and S. J. Jenkins, J. Phys. Chem. C 115, 21832 (2011). 10.1021/jp207746q
33. A. K. Tiwari, S. Nave, and B. Jackson, J. Chem. Phys. 132, 134702 (2010). 10.1063/1.3357415
34. B. Jiang, R. Liu, J. Li, D. Q. Xie, M. H. Yang, and H. Guo, Chem. Sci. 4, 3249 (2013). 10.1039/c3sc51040a
35. H. L. Abbott, A. Bukoski, and I. Harrison, J. Chem. Phys. 121, 3792 (2004). 10.1063/1.1777221
36. A. Bukoski, H. L. Abbott, and I. Harrison, J. Chem. Phys. 123, 094707 (2005). 10.1063/1.2006679
37. D. L. Bunker and W. L. Hase, J. Chem. Phys. 59, 4621 (1973). 10.1063/1.1680672
38. S. H. P. Bly, L. W. Dickson, Y. Nomura, J. C. Polanyi, I. W. M. Smith, P. N. Clough, M. Kneba, U. Wellhausen, J. Wolfrum, P. E. Siska, R. J. Wolf, C. S. Sloane, W. L. Hase, L. Holmlid, K. Rynefors, K. Luther, M. Quack, K. Freed, W. M. Jackson, R. Naaman, R. N. Zare, G. Hancock, R. Walsh, J. Troe, D. M. Lubman, G. Atkinson, D. W. Setser, M. R. Levy, M. Mangir, H. Reisler, M. H. Yu, C. Wittig, C. M. Miller, F. M. G. Tablas, M. N. R. Ashfold, A. J. Roberts, I. Veltman, A. Durkin, D. J. Smith, R. Grice, D. R. Herschbach, G. M. McClelland, and K. L. Kompa, Faraday Discuss. 67, 221-254 (1979). 10.1039/DC9796700221
39. S. Nave, A. K. Tiwari, and B. Jackson, J. Chem. Phys. 132, 054705 (2010). 10.1063/1.3297885
40. W. Forst, Unimolecular Reactions: A Concise Introduction, 1st ed. (Cambridge University Press, Cambridge, UK, 2003).
41. T. Baer, and W. L. Hase, Unimolecular Reaction Dynamics (Oxford University Press, New York, NY, 1996).
42. H. S. Johnston and J. Heicklen, J. Phys. Chem. 66, 532 (1962). 10.1021/j100809a040
43. J. A. Booze, K. M. Weitzel, and T. Baer, J. Chem. Phys. 94, 3649 (1991). 10.1063/1.459736
44. F. Zaera, Surf. Sci. 262, 335 (1992). 10.1016/0039-6028(92)90130-X
45. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
46. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
47. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
48. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
49. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
50. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
51. P. E. Blochl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
52. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
53. G. Henkelman and H. Jonsson, J. Chem. Phys. 111, 7010 (1999). 10.1063/1.480097
54. MedeA 2.8, Materials Design Inc., Angel Fire, NM, 2012.
55. G. W. Cushing, J. K. Navin, S. B. Donald, L. Valadez, V. Johanek, and I. Harrison, J. Phys. Chem. C 114, 17222 (2010). 10.1021/jp105073g
56. G. W. Cushing, J. K. Navin, S. B. Donald, L. Valadez, V. Johánek, and I. Harrison, J. Phys. Chem. C 114, 22790 (2010). 10.1021/jp1112119
57. 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
58. M. P. Schmid, P. Maroni, R. D. Beck, and T. R. Rizzo, Rev. Sci. Instrum. 74, 4110 (2003). 10.1063/1.1599064
59. B. A. Waite and W. H. Miller, J. Chem. Phys. 73, 3713 (1980). 10.1063/1.440744
60. W. H. Miller, Chem. Rev. 87, 19 (1987). 10.1021/cr00077a002
61. H. Mortensen, L. Diekhoner, A. Baurichter, and A. C. Luntz, J. Chem. Phys. 116, 5781 (2002). 10.1063/1.1456509
62. E. M. Karp, T. L. Silbaugh, and C. T. Campbell, J. Phys. Chem. C 117, 6325 (2013). 10.1021/jp400902f
63. M. J. Murphy and A. Hodgson, J. Chem. Phys. 108, 4199 (1998). 10.1063/1.475818
64. A. Hodgson, Prog. Surf. Sci. 63, 1 (2000). 10.1016/S0079-6816(99)00017-9
65. K. M. DeWitt, L. Valadez, H. L. Abbott, K. W. Kolasinski, and I. Harrison, J. Phys. Chem. B 110, 6705 (2006). 10.1021/jp0566865
66. R. Zhang, L. Song, and Y. Wang, Appl. Surf. Sci. 258, 7154 (2012). 10.1016/j.apsusc.2012.04.020
67. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
68. 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
69. K. Yang, J. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Phys. 132, 164117 (2010). 10.1063/1.3382342
70. E. M. Karp, T. L. Silbaugh, and C. T. Campbell, J. Am. Chem. Soc. 135, 5208 (2013). 10.1021/ja400899p
71. K. J. Laidler, Chemical Kinetics, 3rd ed. (Harper and Row, New York, 1987).
72. C. T. Rettner, H. A. Michelsen, and D. J. Auerbach, Faraday Discuss. 96, 17 (1993). 10.1039/fd9939600017
73. 4 on Pt(111) and a list of experimental vibrational frequencies for gas-phase methane that were used in the d-PMMT calculations.