C-H bond activation of methane on clean and oxygen pre-covered metals: A systematic theoretical study

Journal of Catalysis

Volumn 282, Issue 1, 2011, Pages 74-82

  Xing, Bin ^a   Pang, Xian Yong ^b   Wang, Gui Chang ^a  

^a NANKAI UNIVERSITY   (China)

^b TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Density functional calculation; Metal; Methane activation; Oxygen; Reactive trends

Indexed keywords

ACTIVATION BARRIERS; ATOMIC OXYGEN; C-H BOND; CH-BOND ACTIVATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY-FUNCTIONAL CALCULATIONS; DISSOCIATION PROCESS; METAL SURFACES; METHANE ACTIVATION; OXYGEN ATOM; REACTIVE TRENDS; THEORETICAL STUDY; TOTAL ENERGY; TRANSITION METAL SURFACES;

ACTIVATION ANALYSIS; ADSORPTION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; IRIDIUM; METHANE; MOLYBDENUM; OSMIUM; PALLADIUM; PLATINUM; RHODIUM; TRANSITION METALS;

OXYGEN;

EID: 79961026034     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2011.05.027     Document Type: Article

References (53)

1. P.S. Moussounda, M.F. Haroun, B. M'Passi-Mabiala, and P. Legare Surf. Sci. 594 2005 231
2. G.C. Wang, S.X. Tao, and X.H. Bu J. Catal. 244 2006 10
3. L.Q. Xue, X.Y. Pang, and G.C. Wang J. Phys. Chem. C 111 2007 2223
4. E. Shustorovich, and A.T. Bell Surf. Sci. 268 1992 397
5. C.T. Au, and M.W. Roberts Chem. Phys. Lett. 74 1980 472
6. B.A. Sexton, A.E. Hughes, and N.R. Avery Surf. Sci. 155 1985 366
7. B. Afsin, P.R. Davies, A. Pashuski, and M.W. Roberts Surf. Sci. Lett. 259 1991 L724
8. B. Afsin, P.R. Davies, A. Pashusky, M.W. Roberts, and D. Vincent Surf. Sci. Lett. 284 1993 A280
9. A. Boronin, A. Pashusky, and M.W. Roberts Catal. Lett. 16 1992 345
10. M. Valden, J. Pere, N. Xiang, and M. Pessa Chem. Phys. Lett. 257 1996 289
11. M.A. Quinlan, B.J. Wood, and H. Wise Chem. Phys. Lett. 118 1985 478
12. G. Krishnan, and H. Wise Appl. Surf. Sci. 37 1989 244
13. I. Alstrup, I. Chorkendorff, and S. Ullmann Surf. Sci. 234 1990 79
14. I. Alstrup, I. Chorkendorff, and S. Ullmann Surf. Sci. 264 1992 95
15. M. Valden, N. Xiang, J. Pere, and M. Pessa Appl. Surf. Sci. 99 1996 83
16. F. Besenbacher, and J.K. Nørskov Prog. Surf. Sci. 44 1993 5
17. C.T. Au, C.F. Ng, and M.S. Liao J. Catal. 185 1999 12
18. B. Xing, X.Y. Pang, G.C. Wang, and Z.F. Shang J. Mol. Catal. A: Chem. 315 2010 187
19. G. Kresse, and J. Furthmüller Comp. Mater. Sci. 6 1996 15
20. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
21. Y. Morikawa, K. Iwata, and K. Terakura Appl. Surf. Sci. 169-170 2001 11
22. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
23. P.E. Blöchl Phys. Rev. B 50 1994 17953
24. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
25. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
26. F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T.R. Munter, P.G. Moses, E. Skúlason, T. Bligaard, and J.K. Nørskov Phys. Rev. Lett. 99 2007 016105
27. G. Henkelman, and H. Jónsson Phys. Rev. Lett. 86 2001 664
28. Z.P. Liu, and P. Hu J. Chem. Phys. 115 2001 4977
29. A. Michaelides, Z.P. Liu, C.J. Zhang, A. Alavi, D.A. King, and P. Hu J. Am. Chem. Soc. 125 2003 3704
30. C.Q. Lv, K.C. Ling, and G.C. Wang J. Chem. Phys. 131 2009 144704
31. X.Y. Pang, L.Q. Xue, and G.C. Wang Langmuir 23 2007 4910
32. R. Alcalá, M. Mavrikakis, and J.A. Dumesic J. Catal. 218 2003 178
33. R.A. van Santen, M. Neurock, and S.G. Shetty Chem. Rev. 110 2010 2005
34. H.-Y. Li, Y.-L. Guo, Y. Guo, G.-Z. Lu, and P. Hu J. Chem. Phys. 128 2008 051101
35. F.M. Bickelhaupt J. Comput. Chem. 20 1999 114
36. W.J. van Zeist, and F.M. Bickelhaupt Org. Biomol. Chem. 8 2010 3118
37. P.M. Torniainen, X. Chu, and L.D. Schmidt J. Catal. 146 1994 1
38. D. Qin, and J. Lapszewicz Catal. Today 21 1994 551
39. J.R. Rostrupnielsen, and J.H.B. Hansen J. Catal. 144 1993 38
40. C.T. Au, Y.H. Hu, and H.L. Wan Catal. Lett. 36 1996 159
41. C.T. Au, H.Y. Wang, and H.L. Wan J. Catal. 158 1996 343
42. F.X. Li, and P.B. Armentrout J. Chem. Phys. 125 2006 133114
43. B.O. Nielsen, A.C. Luntz, P.M. Holmblad, and I. Chorkendorff Catal. Lett. 32 1995 15
44. Y. Hu, and E. Ruckenstein Catal. Lett. 57 1999 167
45. O.V. Buyevskaya, K. Walter, D. Wolf, and M. Baerns Catal. Lett. 38 1996 81
46. C. Elmasides, D.I. Kondarides, S.G. Neophytides, and X.E. Verykios J. Catal. 198 2001 195
47. P.J. Feibelman, and D.R. Hamann Phys. Rev. Lett. 52 1984 61
48. B. Hammer, and J.K. Nørskov Surf. Sci. 343 1995 211
49. H.F. Wang, and Z.P. Liu J. Am. Chem. Soc. 130 2008 10996
50. B. Hammer Surf. Sci. 459 2000 323
51. G. Fratesi, and S. de Gironcoli J. Chem. Phys. 125 2006 044701
52. J.J. Mortensen, B. Hammer, and J.K. Nørskov Surf. Sci. 414 1998 315
53. A. Alavi, P. Hu, T. Deutsch, P.L. Silvestrelli, and J. Hutter Phys. Rev. Lett. 80 1998 3650