Pathways and kinetics of methane and ethane C-H bond cleavage on PdO(101)

Journal of Chemical Physics

Volumn 139, Issue 10, 2013, Pages

  Antony, Abbin ^a   Asthagiri, Aravind ^b   Weaver, Jason F ^a  

^a J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CH-BOND ACTIVATION; DISSOCIATION KINETICS; DISSOCIATION PROBABILITY; DISSOCIATIVE CHEMISORPTION; ENERGY DIFFERENCES; ENTROPIC CONTRIBUTIONS; KINETIC SIMULATION; MICROKINETIC MODELS;

CHEMICAL BONDS; DISSOCIATION; KINETICS; METHANE;

ETHANE;

EID: 84903369100     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4819909     Document Type: Article

References (49)

1. K. A. Kvenvolden, Org. Geochem. 23, 997 (1995). 10.1016/0146-6380(96) 00002-2
2. J. F. Weaver, Chem. Rev. 113, 4164 (2013). 10.1021/cr300323w
3. R. J. Farrauto, J. K. Lampert, M. C. Hobson, and E. M. Waterman, Appl. Catal. B 6, 263 (1995). 10.1016/0926-3373(95)00015-1
4. J. G. McCarty, Catal. Today 26, 283 (1995). 10.1016/0920-5861(95)00150-7
5. J. N. Carstens, S. C. Su, and A. T. Bell, J. Catal. 176, 136 (1998). 10.1006/jcat.1998.2029
6. A. K. Datye, J. Bravo, T. R. Nelson, P. Atanasova, M. Lyubovsky, and L. Pfefferle, Appl. Catal. A 198, 179 (2000). 10.1016/S0926-860X(99)00512-8
7. P. Salomonsson, S. Johansson, and B. Kasemo, Catal. Lett. 33, 1 (1995). 10.1007/BF00817041
8. R. S. Monteiro, D. Zemlyanov, J. M. Storey, and F. H. Ribeiro, J. Catal. 199, 291 (2001). 10.1006/jcat.2001.3176
9. H. Gabasch, J. Phys. Chem. C 111, 7957 (2007). 10.1021/jp068404m
10. C. F. Cullis and B. M. Willatt, J. Catal. 83, 267 (1983). 10.1016/0021-9517(83)90054-4
11. R. van Rijn, O. Balmes, A. Resta, D. Wermeille, R. Westerstrom, J. Gustafson, R. Felici, E. Lundgren, and J. W. M. Frenken, Phys. Chem. Chem. Phys. 13, 13167 (2011). 10.1039/c1cp20989b
12. R. Westerström, Phys. Rev. B 83, 115440 (2011). 10.1103/PhysRevB.83. 115440
13. A. Hellman, J. Phys. Chem. Lett. 3, 678 (2012). 10.1021/jz300069s
14. J. F. Weaver, C. Hakanoglu, A. Antony, and A. Asthagiri, J. Am. Chem. Soc. 133, 16196 (2011). 10.1021/ja206599k
15. J. F. Weaver, S. P. Devarajan, and C. Hakanoglu, J. Phys. Chem. C 113, 9773 (2009). 10.1021/jp9013114
16. J. F. Weaver, C. Hakanoglu, J. M. Hawkins, and A. Asthagiri, J. Chem. Phys. 132, 024709 (2010). 10.1063/1.3277672
17. J. F. Weaver, J. A. Hinojosa, C. Hakanoglu, A. Antony, J. M. Hawkins, and A. Asthagiri, Catal. Today 160, 213 (2011). 10.1016/j.cattod.2010.06.012
18. A. Antony, C. Hakanoglu, A. Asthagiri, and J. F. Weaver, J. Chem. Phys. 136, 054702 (2012). 10.1063/1.3679167
19. A. Antony, A. Asthagiri, and J. F. Weaver, Phys. Chem. Chem. Phys. 14, 12202 (2012). 10.1039/c2cp41900a
20. C. T. Campbell and J. R. V. Sellers, J. Am. Chem. Soc. 134, 18109 (2012). 10.1021/ja3080117
21. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
22. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
23. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
24. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
25. S. Grimme, Wires Comput. Mol. Sci. 1, 211 (2011). 10.1002/wcms.30
26. D. Sheppard, R. Terrell, and G. Henkelman, J. Chem. Phys. 128, 134106 (2008). 10.1063/1.2841941
27. J. A. Hinojosa, A. Antony, C. Hakanoglu, A. Asthagiri, and J. F. Weaver, J. Phys. Chem. C 116, 3007 (2012). 10.1021/jp2104243
28. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
30. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989). 10.1103/PhysRevB.40.3616
31. J. A. Hinojosa, H. H. Kan, and J. F. Weaver, J. Phys. Chem. C 112, 8324 (2008). 10.1021/jp800216x
32. H. H. Kan, R. J. Colmyer, A. Asthagiri, and J. F. Weaver, J. Phys. Chem. C 113, 1495 (2009). 10.1021/jp808008k
33. C. Hakanoglu, J. M. Hawkins, A. Asthagiri, and J. F. Weaver, J. Phys. Chem. C 114, 11485 (2010). 10.1021/jp101715j
34. C. Hakanoglu, J. A. Hinojosa, and J. F. Weaver, J. Phys. Chem. C 115, 11575 (2011). 10.1021/jp201623a
35. H. H. Kan and J. F. Weaver, Surf. Sci. 602, L53 (2008). 10.1016/j.susc.2008.03.007
36. H. H. Kan and J. F. Weaver, Surf. Sci. 603, 2671 (2009). 10.1016/j.susc.2009.06.023
37. See supplementary material at http://dx.doi.org/10.1063/1.4819909 E-JCPSA6-139-042334 for a list of zero-point corrected binding energies and normal mode vibrational frequencies computed using DFT-D3 for various configurations of methane and ethane on PdO(101).
38. N. M. Kinnunen, J. T. Hirvi, M. Suvanto, and T. A. Pakkanen, J. Phys. Chem. C 115, 19197 (2011). 10.1021/jp204360c
39. T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 6, 2455 (2010). 10.1021/ct100125x
40. J. F. Weaver, A. F. Carlsson, and R. J. Madix, Surf. Sci. Rep. 50, 107 (2003). 10.1016/S0167-5729(03)00031-1
41. D. C. Seets, C. T. Reeves, B. A. Ferguson, M. C. Wheeler, and C. B. Mullins, J. Chem. Phys. 107, 10229 (1997). 10.1063/1.475306
42. D. C. Seets, M. C. Wheeler, and C. B. Mullins, J. Chem. Phys. 107, 3986 (1997). 10.1063/1.474754
43. N. M. Martin, J. Phys. Chem. C 117, 13510 (2013). 10.1021/jp4036698
44. M. Blanco-Rey and S. J. Jenkins, J. Chem. Phys. 130, 014705 (2009). 10.1063/1.3046683
45. S. L. Tait, Z. Dohnalek, C. T. Campbell, and B. D. Kay, J. Chem. Phys. 122, 164708 (2005). 10.1063/1.1883630
46. S. L. Tait, Z. Dohnalek, C. T. Campbell, and B. D. Kay, J. Chem. Phys. 125, 234308 (2006). 10.1063/1.2400235
47. C. B. Mullins and W. H. Weinberg, J. Chem. Phys. 92, 4508 (1990). 10.1063/1.457762
48. C. T. Campbell, Y. K. Sun, and W. H. Weinberg, Chem. Phys. Lett. 179, 53 (1991). 10.1016/0009-2614(91)90290-P
49. C. T. Campbell, L. Árnadóttir, and J. R. V. Sellers, Z. Phys. Chem. 227, 1 (2013). 10.1524/zpch.2013.0395