A first-principles study of C + O reaction on NiCo(1 1 1) surface

Applied Surface Science

Volumn 257, Issue 22, 2011, Pages 9455-9460

  Liu, Hongyan ^a,b   Zhang, Riguang ^a   Ding, Fangyuan ^a   Yan, Ruixia ^a   Wang, Baojun ^a   Xie, Kechang ^a  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b SHANXI DATONG UNIVERSITY   (China)

Author keywords

Alloy surface; Reaction barrier

Indexed keywords

BINARY ALLOYS; DENSITY FUNCTIONAL THEORY;

ALLOY SURFACES; BRIDGE SITES; DENSITY FUNCTIONAL THEORY METHODS; FIRST-PRINCIPLES STUDY; NI-CO ALLOY; REACTION BARRIERS; REACTION PATHS;

SURFACE REACTIONS;

EID: 80051544901     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2011.06.033     Document Type: Article

References (33)

1. K. Tomishige, Y.G. Chen, and K. Fujimoto J. Catal. 181 1999 91 103
2. J.R. Rostrup-Nielsen, and J.H.B. Hansen J. Catal. 144 1993 38 49
3. A. Erdöhelyi, J. Cserényi, and F. Solymosi J. Catal. 141 1993 287 299
4. O. Tokunaga, Y. Osada, and S. Ogasawara Fuel 68 1989 990 994
5. J.H. Kim, D.J. Suh, T.J. Park, and K.L. Kim Appl. Catal. A: Gen. 197 2000 191 200
6. R. Takahashi, S. Sato, T. Sodesawa, M. Kato, S. Takenaka, and S. Yoshida J. Catal. 204 2001 259 271
7. S. Tang, L. Ji, J. Lin, H.C. Zeng, K.L. Tan, and K. Li J. Catal. 194 2000 424 430
8. V.C.H. Kroll, H.M. Swaan, and C. Mirodatos J. Catal. 161 1996 409 422
9. H.M. Swaan, V.C.H. Kroll, G.A. Martin, and C. Mirodatos Catal. Today 21 1994 571 578
10. J.R. Rostrup-Nielsen, and I. Alstrup Catal. Today 53 1999 311 316
11. I. Alstrup, and J.R. Rostrup-Nielsen J. Catal. 100 1986 545 548
12. K. Takanabe, K. Nagaoka, K. Nariai, and K. Aika J. Catal. 232 2005 268 275
13. J. Zhang, H. Wang, and A.K. Dalai J. Catal. 249 2007 300 310
14. C.H. Bartholomew Catal. Rev. Sci. Eng. 24 1982 67 112
15. F. Abild-Pedersen, J.K. Nørskov, J.R. Rostrup-Nielsen, J. Sehested, and S. Helveg Phys. Rev. B 73 2006 11541901 11541913
16. S.C. Tsang, J.B. Claridge, and M.L.H. Green Catal. Today 23 1995 3 15
17. J.M.H. Lo, and T. Ziegler J. Phys. Chem. C 112 2008 3679 3691
18. C.F. Huo, J. Ren, Y.W. Li, J. Wang, and H. Jiao J. Catal. 249 2007 174 184
19. Y. Morikawa, J.J. Mortensen, B. Hammer, and J.K. Nørskov Surf. Sci. 386 1997 67 72
20. T. Li, B. Bhatia, and D.S. Sholl J. Chem. Phys. 121 2004 10241 10249
21. M. Mavrikakis, M. Bäumer, H.J. Freund, and J.K. Nørskov Catal. Lett. 81 2002 153 156
22. M.P. Andersson, F. Abild-Pedersen, I.N. Remediakis, T. Bligaard, G. Jones, J. Engbæk, O. Lytken, S. Horch, J.H. Nielsen, J. Sehested, J.R. Rostrup-Nielsen, I. Nørskov, and Chorkendorff J. Catal. 255 2008 6 19
23. A. Michaelides, and P. Hu J. Chem. Phys. 114 2001 5792 5795
24. A.A. List, and J.M. Blakely Surf. Sci. 152/153 1985 463 470
25. M.C. Payne, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045 1097
26. V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatsakaya, and R.H. Nobes Int. J. Quantum Chem. 77 2000 895 910
27. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
28. D. Vanderbilt Phys. Rev. B 41 1990 7892 7895
29. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
30. V. Shah, T. Li, K.L. Baumert, H. Cheng, and D.S. Sholl Surf. Sci. 527 2003 217 227
31. S.G. Wang, X.Y. Liao, J. Hu, D.B. Cao, Y.W. Li, J. Wang, and H. Jiao Surf. Sci. 601 2007 1271 1284
32. T.A. Halgren, and W.N. Lipscomb Chem. Phys. Lett. 49 1977 225 232
33. H. Liu, R. Zhang, R. Yan, B. Wang, and K. Xie Appl. Sur. Sci. 2011 10.1016/j.apsusc.2011.05.073