Adsorption of N2 and N2O on Ni(7 5 5) surface: Ab initio periodic density functional study

Surface Science

Volumn 550, Issue 1-3, 2004, Pages 166-176

  Orita, Hideo ^a   Itoh, Naotsugu ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Adsorption kinetics; Density functional calculations; Nickel; Nitrogen molecule; Nitrogen oxides

Indexed keywords

ADSORPTION; BINDING ENERGY; CARBON MONOXIDE; DECOMPOSITION; NITROGEN; NITROGEN OXIDES; OPTIMIZATION; POLARIZATION; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE; TEMPERATURE PROGRAMMED DESORPTION;

ADSORPTION KINETICS; DENSITY FUNCTIONAL CALCULATIONS; DENSITY FUNCTIONAL THEORY (DFT); NITROGEN MOLECULES;

NICKEL;

EID: 0942288915     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2003.12.013     Document Type: Article

References (44)

1. Raval R., Harrison M.A., King D.A. King D.A., Woodruff D.P. The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis. vol. 3A:1990;39 Elsevier, Amsterdam.
2. Grunze M., Dowben P.A., Jones R.G. Surf. Sci. 141:1984;455.
3. Umbach E. Solid State Comm. 51:1984;365.
4. Ranga Rao G., Prabhakaran K., Rao C.N.R. Surf. Sci. 176:1986;L835.
5. Breitschafter M.J., Umbach E., Menzel D. Surf. Sci. 178:1986;725.
6. Brubaker M.E., Trenary M. J. Chem. Phys. 85:1986;6100.
7. Quick A., Browne V.M., Fox S.G., Hollins P. Surf. Sci. 221:1989;48.
8. Schenk A., Hock M., Küppers J. Surf. Sci. 217:1989;L367.
9. Varma S., Dowben P.A. J. Vac. Sci. Technol. A. 8:1990;2605.
10. Yoshinobu J., Zenobi R., Xu J., Xu Z., Yates J.T. Jr. J. Chem. Phys. 95:1991;9393.
11. Moler E.J., Kellar S.A., Huff W.R.A., Hussain Z., Zheng Y., Hudson E.A., Chen Y., Shirley D.A. Chem. Phys. Lett. 264:1997;502.
12. Takaoka T., Terahara M., Sakai M., Kusunoki I. J. Chem. Phys. 111:1999;8251.
13. Avery N.R. Surf. Sci. 131:1983;501.
14. Cornish J.C.L., Avery N.R. Surf. Sci. 235:1990;209.
15. Li Y., Bowker M. Surf. Sci. 348:1996;67.
16. Väterlein P., Krause T., Bäßler M., Fink R., Umbach E., Taborski J., Wüstenhagen V., Wurth W. Phys. Rev. Lett. 76:1996;4749.
17. Hoffman D.A., Hudson J.B. Surf. Sci. 180:1987;77.
18. Sau R., Hudson J.B. J. Vac. Sci. Technol. 18:1981;607.
19. Somorjai G.A. Introduction to Surface Chemistry and Catalysis. 1994;Wiley, New York.
20. Kokalj A., Kobal I., Horino H., Ohno Y., Matsushima T. Surf. Sci. 506:2002;196.
21. Kokalj A., Kobal I., Matsushima T. J. Phys. Chem. B. 107:2003;2741.
22. Kodama C., Orita H., Nozoye H. Appl. Surf. Sci. 121/122:1997;579.
23. Orita H., Kondoh H., Nozoye H. J. Catal. 177:1998;217.
24. Delley B. J. Chem. Phys. 92:1990;508.
25. Delley B. J. Phys. Chem. 100:1996;6107.
26. Delley B. J. Chem. Phys. 113:2000;7756.
27. Ge Q., Jenkins S.J., King D.A. Chem. Phys. Lett. 327:2000;125.
28. Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Rev. Mod. Phys. 64:1992;1045.
29. Schlegel H.B. Adv. Chem. Phys. 67:1987;249.
30. Fogarasi G., Zhou X., Taylor P.W., Pulay P. J. Am. Chem. Soc. 114:1992;8191.
31. Simons J., Jørgensen P., Taylor H., Ozment J. J. Phys. Chem. 87:1983;2745.
32. Lide D.R. CRC Handbook of Chemistry and Physics. 81th ed. 2000;CRC Press, Boca Raton, FL.
33. Kurth S., Perdew J.P., Blaha P. Int. J. Quantum Chem. 75:1999;889.
34. Shah V., Li T., Baumert K.L., Cheng H., Sholl D.S. Surf. Sci. 537:2003;217.
35. Hammer B. J. Catal. 199:2001;171.
36. Arumainayagam C.R., Tripa C.E., Xu J., Yates J.T. Jr. Surf. Sci. 360:1996;121.
37. Orita H., Itoh N. Chem. Phys. Lett. 369:2003;305.
38. Henderson M.A., Szabó A., Yates J.T. Jr. J. Chem. Phys. 91:1989;7245.
39. Campuzano J.C. King D.A., Woodruff D.P. The Chemical Physics of Solid Surface and Heterogeneous Catalysis. vol. 3A:1990;389 Elsevier, Amsterdam.
40. Mittendorfer F., Hafner J. Surf. Sci. 492:2001;27.
41. Mittendorfer F., Hafner J. J. Catal. 214:2003;234.
42. Besenbacher F., Nørskov J.K. Prog. Surf. Sci. 44:1993;5.
43. Ceballos G., Wende H., Baberschke K., Arvanitis D. Surf. Sci. 482-485:2001;15.
44. Nambu A., Kondoh H., Nakai I., Amemiya K., Ohta T. Surf. Sci. 530:2003;101.