Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study

Applied Surface Science

Volumn 258, Issue 8, 2012, Pages 3980-3985

  Liu, Shuping ^a,b   Jin, Peng ^c   Hao, Ce ^a   Zhang, Donghui ^b   Yang, Xueming ^b   Chen, Shuling ^b  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^c Wuhan National Laboratory for Optoelectronics   (China)

Author keywords

Carbon monoxide; Chemisorption; Copper; Density functional computations; Dissociation; Oxidation; Oxygen; Surface reaction

Indexed keywords

ADSORPTION; CARBON DIOXIDE; CARBON MONOXIDE; CHEMISORPTION; COPPER; COPPER COMPOUNDS; DISSOCIATION; MOLECULES; OXIDATION; OXYGEN; SURFACE REACTIONS;

ADSORBED OXYGEN; ADSORPTION STATE; ATOM ADSORPTION; DENSITY FUNCTIONAL COMPUTATIONS; DENSITY FUNCTIONAL THEORY STUDIES; ELEMENTARY STEPS; REACTION BARRIERS; REACTION MECHANISM;

DENSITY FUNCTIONAL THEORY;

EID: 84862831763     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2011.12.078     Document Type: Article

References (41)

1. Z.X. Ren, J. Wang, L.J. Jia, and D.S. Lu Appl. Catal. 49 1989 83
2. S.S. Fu, and G.A. Somorjai Surf. Sci. 262 1992 68
3. V. Ponec, and G.C. Bond B. Delmon, J.T. Yates, Catalysis by Metals and Alloys, Studies in Surface Science and Catalysis vol. 95 1995 Elsevier Amsterdam, New York
4. G.G. Jernigan, and J. Somorjai J. Catal. 147 1994 567
5. F.H.P.M. Habraken, C.M.A.M. Mesters, and G.A. Bootsma Surf. Sci. 97 1980 264
6. T. Sueyoshi, T. Sasaki, and Y. Iwasawa J. Phys. Chem. B 101 1997 4648
7. G. Ertl Surf. Sci. 7 1967 309
8. F.H.P.M. Habraken, and G.A. Bootsma Surf. Sci. 87 1979 333
9. O.P. van Pruissen, M.M.M. Dings, and O.L.J. Gijzeman Surf. Sci. 179 1987 377
10. T. Sasaki, T. Sueyoshi, and Y. Iwasawa Surf. Sci. 316 1994 L1081
11. T. Sueyoshi, T. Sasaki, and Y. Iwasawa Surf. Sci. 357-358 1996 764
12. T. Sueyoshi, T. Sasaki, and Y. Iwasawa Chem. Phys. Lett. 241 1995 189
13. W.W. Crew, and R.J. Madix Surf. Sci. 356 1996 1
14. M.E. Domagala, and C.T. Campbell Catal. Lett. 9 1991 65
15. S. Kandoi, A.A. Gokhale, L.C. Grabow, J.A. Dumesic, and M. Mavrikakis Catal. Lett. 93 2004 93
16. G.A. Somorjai Surf. Sci. 242 1991 481
17. N.D. Shinn, M. Trenary, M.R. McClellan, and F.R. McFeely J. Chem. Phys. 75 1981 3142
18. Y. Xu, and M. Mavrikakis Surf. Sci. 538 2003 219
19. S. Dahl, A. Logadottir, R.C. Egeberg, J.H. Larsen, I. Chorkendorff, E. Törnqvist, and J.K. Nørskov Phys. Rev. Lett. 83 1999 1814
20. Z-P. Liu, and P. Hu J. Am. Chem. Soc. 125 2003 1958
21. F. Abild-Pedersen, O. Lytken, J. Egbaek, G. Nielsen, I.B. Chorkendorff, and J.K. Nielsen Surf. Sci. 590 2005 127
22. B. Hammer, and J.K. Nørskov Surf. Sci. 343 1995 211
23. M. Mavrikakis, M. Baumer, H.J. Freund, and J.K. Nørskov Catal. Lett 81 2002 153
24. R.T. Vang, K. Honkala, S. Dahl, E.K. Vestergaard, J. Schnadt, E. Laegsgaard, B.S. Clausen, J.K. Nørskov, and F. Besenbacher Nature 4 2005 160
25. R.T. Vang, K. Honkala, S. Dahl, E.K. Vestergaard, J. Schnadt, E. Laegsgaard, B.S. Clausen, J.K. Nørskov, and F. Besenbacher Surf. Sci. 600 2005 66
26. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
27. G. Kresse, and J. Fürthmuller Phys. Rev. B 54 1996 11169
28. 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 1992 6671
29. P. Blöchl Phys. Rev. B 50 1994 17953
30. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
31. R.W.G. Wyckoff Crystal Structures vol. 1 1963 Wiley New York
32. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
33. G. Henkelman, B.P. Uberuaga, and H. Jönsson J. Chem. Phys. 113 2000 9901
34. G. Henkelman, and H. Jönsson J. Chem. Phys. 113 2000 9978
35. M. Lahti, N. Nivalainen, A. Puisto, and M. Alatalo Surf. Sci. 601 2007 3774
36. J. Hall, O. Saksager, and I. Chorkendorff Chem. Phys. Lett. 216 1993 413
37. M. Yata, and H. Rouch Appl. Phys. Lett. 75 1999 1021
38. T. Katayama, D. Sekiba, K. Mukai, Y. Yamashita, F. Komori, and J. Yoshinobu J. Phys. Chem. C 111 2007 15059
39. K. Yagyu, X. Liu, Y. Yoshimoto, K. Nakatsuji, and F. Komori J. Phys. Chem. C 113 2009 5541
40. M. Gajdoš, A. Eichler, J. Hafner, G. Meyer, and K. Rieder Phys. Rev. B 71 2005 035402
41. Z-P. Liu, S.J. Jenkins, and D.A. King J. Am. Chem. Soc. 125 2003 14660