First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(1 0 0)

Surface Science

Volumn 594, Issue 1-3, 2005, Pages 83-92

  Lai, Wenzhen ^a   Xie, Daiqian ^a   Zhang, Dong Hui ^b  

^a NANJING UNIVERSITY   (China)

^b NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Adsorption kinetics; Density functional calculations; Hydrogen; Methane; Methyl; Nickel

Indexed keywords

CHEMICAL BONDS; DISSOCIATION; HYDROGEN; METHANE; NICKEL; PROBABILITY DENSITY FUNCTION;

ADSORPTION KINETICS; DENSITY FUNCTIONAL CALCULATIONS; METHYL;

ADSORPTION;

EID: 27144503845     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.07.012     Document Type: Article

References (32)

1. F. Zaera Chem. Rev. 95 1995 2651
2. B.E. Bent Chem. Rev. 96 1996 1361
3. T.P. Beebe Jr., D.W. Goodman, B.D. Kay, and J.T. Yates Jr. J. Chem. Phys. 87 1987 2305
4. I. Chorkendorff, I. Alstrup, and S. Ullmann Surf. Sci. 227 1990 291
5. B.O. Nielsen, A.C. Luntz, P.M. Holmblad, and I. Chorkendorff Catal. Lett. 32 1995 15
6. P.M. Holmblad, J. Wambach, and I. Chorkendorff J. Chem. Phys. 102 1995 8255
7. L.B.F. Juurlink, P.R. McCabe, R.R. Smith, C.L. DiCologero, and A.L. Utz Phys. Rev. Lett. 83 1999 868
8. M.P. Schmid, P. Maroni, R.D. Beck, and T.R. Rizzo J. Chem. Phys. 117 2002 8603
9. R.D. Beck, P. Maroni, D.C. Papageorgopoulos, T.T. Dang, M.P. Schmid, and T.R. Rizzo Science 302 2003 98
10. A.C. Luntz J. Chem. Phys. 102 1995 8264
11. H.S. Bengaard, I. Alstrup, I. Chorkendorff, S. Ullmann, J.R. Rostrup-Nielsen, and J.K. Nørskov J. Catal. 187 1999 238
12. L.B.F. Juurlink, R.R. Smith, and A.L. Utz Faraday Discuss. 117 2000 147
13. A. Bukoski, and I. Harrison J. Chem. Phys. 118 2003 9762
14. H.L. Abbott, A. Bukoski, D.F. Kavulak, and I. Harrison J. Chem. Phys. 119 2003 6407
15. R. Milot, and A.P.J. Jansen Phys. Rev. B 61 2000 15657
16. Y. Xiang, and J.Z.H. Zhang J. Chem. Phys. 118 2003 8954
17. V.A. Ukraintsev, and I. Harrison J. Chem. Phys. 101 1994 1564
18. O. Swang, K. Faegri Jr., O. Gropen, U. Wahlgren, and P. Siegbahn Chem. Phys. 156 1991 379
19. T.H. Upton J. Vac. Sci. Technol. 20 1982 527
20. P.E.M. Siegbahn, and I. Panas Surf. Sci. 240 1990 37
21. S.E. Wonchoba, and D.G. Truhlar J. Phys. Chem. B 102 1998 6842
22. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
23. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
24. P.E. Blöchl Phys. Rev. B 50 1994 17953
25. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
26. D.R. Lide Handbook of Chemistry and Physics 1998 CRC Press London
27. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
28. A. Michaelides, and P. Hu Surf. Sci. 437 1999 362
29. G. Kresse, and J. Hafner Surf. Sci. 459 2000 287
30. T. Shimanouchi, Tables of Molecular Vibrational Frequencies, vol. I, NSRDS-NBS 39, 1972.
31. A. Michaelides, and P. Hu J. Chem. Phys. 114 2001 2523
32. G. Papoian, J.K. Nørskov, and R. Hoffmann J. Am. Chem. Soc. 122 2000 4129