CH4 dissociation on Ni surfaces: Density functional theory study

Surface Science

Volumn 600, Issue 16, 2006, Pages 3226-3234

  Wang, Sheng Guang ^a   Cao, Dong Bo ^a   Li, Yong Wang ^a   Wang, Jianguo ^a   Jiao, Haijun ^a,b  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b LEIBNIZ INSTITUT FÜR KATALYSE E V AN DER UNIVERSITÄT ROSTOCK   (Germany)

Author keywords

CH4 dissociation; Chemisorption; Density functional theory; Nickel

Indexed keywords

CHEMISORPTION; DISSOCIATION; NEGATIVE IONS; NICKEL; PROBABILITY DENSITY FUNCTION; REFORMING REACTIONS;

CH4 DISSOCIATION; CHEMISORPTION ENERGIES; NI SURFACES;

METHANE;

EID: 33747770258     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.06.008     Document Type: Article

References (51)

1. Hu Y.H., and Ruckenstein E. Adv. Catal. 48 (2004) 297
2. Rostrup-Nielsen J.R., Sehested J., and Nørskov J.K. Adv. Catal. 47 (2002) 65
3. Bradford M.C.J., and Vannice M.A. Catal. Rev. Sci. Eng. 41 (1999) 1
4. Mark M.F., and Maier W.F. Angew. Chem. Int. Ed. Engl. 33 (1994) 1657
5. Lercher J.A., Bitter J.H., Hally W., Niesen W., and Seshan K. Stud. Surf. Sci. Catal. 101 (1996) 463
6. Wang S.-G., Li Y.-W., Lu J.-X., He M.-Y., and Jiao H. J. Mol. Struct. (THEOCHEM) 673 (2004) 181
7. Wang S.-G., Cao D.-B., Li Y.-W., Wang J., and Jiao H. J. Phys. Chem. B 109 (2005) 18956
8. Wei J., and Iglesia E. J. Catal. 224 (2004) 370
9. Kaminsky M.P., Winograd N., Geoffroy G.L., and Vannice M.A. J. Am. Chem. Soc. 108 (1986) 1315
10. Yang Q.Y., Maynard K.J., Johnson A.D., and Ceyer S.T. J. Chem. Phys. 102 (1995) 7734
11. Beebe Jr. T.P., Goodman D.W., Kay B.D., and Yates Jr. J.T. J. Chem. Phys. 87 (1987) 2305
12. Schouten F.C., Kaleveld E.W., and Bootsma G.A. Surf. Sci. 63 (1977) 460
13. Schouten F.C., Gijzeman O.L.J., and Bootsma G.A. Bull. Soc. Chim. Belg. 88 (1979) 541
14. Schouten F.C., Gijzeman O.L.J., and Bootsma G.A. Surf. Sci. 87 (1979) 1
15. Bengaard H.S., Alstrup I., Chorkendorff I., Ullmann S., Rostrup-Nielsen J.R., and Nørskov J.K. J. Catal. 187 (1999) 238
16. Abbott H.L., Bukoski A., Kavulak D.F., and Harrison I. J. Chem. Phys. 119 (2003) 6407
17. Guo H., and Zaera F. J. Phys. Chem. B 108 (2004) 16220
18. Watwe R.M., Bengaard H.S., Rostrup-Nielsen J.R., Dumesic J.A., and Nørskov J.K. J. Catal. 189 (2000) 16
19. Ledentu V., Dong W., and Sautet P. J. Am. Chem. Soc. 122 (2000) 1796
20. Yang H., and Whitten J.L. J. Am. Chem. Soc. 113 (1991) 6442
21. Yang H., and Whitten J.L. J. Chem. Phys. 91 (1989) 126
22. Kratzer P., Hammer B., and Nørskov J.K. J. Chem. Phys. 105 (1996) 5595
23. Swang O., Faegri Jr. K., Gropen O., Wahlgren U., and Siegbahn P. Chem. Phys. 156 (1991) 379
24. Siegbahn P.E.M., and Panas I. Surf. Sci. 240 (1990) 37
25. Wang S.-G., Cao D.-B., Li Y.-W., Wang J., and Jiao H. J. Phys. Chem. B 110 (2006) 9976
26. Lee M.B., Yang Q.Y., and Ceyer S.T. J. Chem. Phys. 87 (1987) 2724
27. Lee M.B., Yang Q.Y., Tang S.L., and Ceyer S.T. J. Chem. Phys. 85 (1986) 1693
28. Au C.-T., Liao M.-S., and Ng C.-F. J. Phys. Chem. A 102 (1998) 3959
29. Burghgraef H., Jansen A.P.J., and van Santen R.A. Surf. Sci. 324 (1995) 345
30. Yang H., and Whitten J.L. Surf. Sci. 255 (1991) 193
31. Liao M.-S., Au C.-T., and Ng C.-F. Chem. Phys. Lett. 272 (1997) 445
32. Lai W., Xie D., and Zhang D.H. Surf. Sci. 594 (2005) 83
33. Klier K. Topics Catal. 18 (2002) 141
34. Wang G.-C., Zhou Y.-H., Morikawa Y., Nakamura J., Cai Z.-S., and Zhao X.-Z. J. Phys. Chem. B 109 (2005) 12431
35. Abild-Pedersen F., Greeley J., and Nørskov J.K. Catal. Lett. 105 (2005) 9
36. Michaelides A., Hu P., and Alavi A. J. Chem. Phys. 111 (1999) 1343
37. Henkelman G., Amaldsson A., and Jónsson A. J. Chem. Phys. 124 (2006) 044706
38. Michaelides A., and Hu P. J. Chem. Phys. 112 (2000) 8120
39. Henry C.R. Surf. Sci. Rep. 31 (1998) 235
40. White J.A., and Bird D.M. Phys. Rev. B 50 (1994) 4954
41. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
42. Payne M.C., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
43. Milman V., Winkler B., White J.A., Pickard C.J., Payne M.C., Akhmataskaya E.V., and Nobes R.H. Int. J. Quantum Chem. 77 (2000) 895
44. Michaelides A., and Hu P. Surf. Sci. 437 (1999) 362
45. Kresse G., and Hafner J. Surf. Sci. 459 (2000) 287
46. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
47. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
48. Louie S.G., Froyen S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
49. Christmann K., Schober O., Ertl G., and Neumann M. J. Chem. Phys. 60 (1974) 4528
50. Petersen M.A., Jenkins S.J., and King D.A. J. Phys. Chem. B 108 (2004) 5909
51. Schüle J., Siegbahn P., and Wahlgren U. J. Chem. Phys. 89 (1988) 6982