A quantum chemical study of the NO/MgO chemisorption system: Hybrid B3LYP calculations on NO/(MgO)n (n=4,6,8) model systems

Chemical Physics Letters

Volumn 300, Issue 1-2, 1999, Pages 109-117

  Lu, Xin ^a   Xu, Xin ^a   Wang, Nanqin ^a   Zhang, Qianer ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033613585     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01341-4     Document Type: Article

References (35)

1. Masel R.I., Umbach E., Fuggle J.C., Menzel D. Surf. Sci. 79:1979;26.
2. Brown W.A., Gardner P., King D.A. J. Phys. Chem. 99:1995;7065.
3. Johnson D.W., Matloob M.H., Roberts M.W. J. Chem. Soc., Chem. Commun. 40:1978.
4. Johnson D.W., Matloob M.H., Roberts M.W. J. Chem. Soc., Faraday Trans. I. 75:1979;2143.
5. Wendelken J.F. Appl. Surf. Sci. 11:1982;172.
6. Van Daelen M.A., Li Y.S., Newsam J.M., van Santen R.A. Chem. Phys. Lett. 226:1994;100.
7. Van Daelen M.A., Li Y.S., Newsam J.M., van Santen R.A. J. Phys. Chem. 100:1996;2279.
8. Dumas P., Suhren M., Chabal Y.J., Williams G.P. Surf. Sci. 371:1997;200.
9. Winter E.R.S. J. Catal. 22:1971;158.
10. Winter E.R.S. J. Catal. 34:1974;440.
11. Udovic T.J., Dumesic J.A. J. Catal. 89:1984;314.
12. Srnak T.Z., Dumesic J.A., Clausen B.S., Törnovist E., Topsøe N.-Y. J. Catal. 135:1992;246.
13. Acke F., Panas I., Strömberg D. J. Phys. Chem. 101:1997;6484.
14. Snis A., Panas I. Surf. Sci. 412:1998;477.
15. Cerruti L., Modone E., Guglielminotti E., Borello E. J. Chem. Soc. Faraday Trans. I. 71:1974;729.
16. Platero E.E., Spoto G., Zecchina A. J. Chem. Soc. Faraday Trans. I. 81:1985;1283.
17. Yanagisawa Y. Appl. Surf. Sci. 89:1995;251.
18. Luo M., Zhou L., Zhu B., Ding Y., Yuan X., Zheng X. Ind. J. Chem. A. 35:1996;53.
19. Lunsford J.H. J. Chem. Phys. 46:1967;4347.
20. Zhang G., Tanaka T., Yamaguchi T., Hattori H., Tanabe K. J. Phys. Chem. 94:1990;506.
21. Lu X., Xu X., Wang N., Zhang Q. Chem. Res. Chin. Univ. 14:1998;215.
22. Kluner T., Freund J.-H., Freitag J., Staemmler V. J. Chem. Phys. 104:1996;10030.
23. Snis A., Panas I. J. Phys. Chem. B. 102:1998;2555.
24. X. Lu, X. Xu, N. Wang, Q. Zhang, manuscript submitted.
25. R.W.G. Wyckoff, Crystal Structures, Wiley, New York, 1963.
26. Lu X., Xu X., Wang N., Zhang Q., Ehara M., Nakatsuji H. Chem. Phys. Lett. 291:1998;457.
27. Anchell J.L., Morokuma J., Hess A.C. J. Chem. Phys. 99:1993;6004.
28. Becke A.D. J. Chem. Phys. 98:1993;5648.
29. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
30. GAUSSIAN 94, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Pittsburgh, PA, 1995.
31. G. Herzberg, Electronic Spectra of Polyatomic Molecules, Van Nostrand Reinhold, New York, 1966.
32. Carpenter J.E., Weinhold F. J. Mol. Struct. (Theochem). 169:1988;41.
33. Laane J., Ohlsen J.R. Prog. Inorg. Chem. 27:1980;465.
34. Nakamura M., Yanagibishi H., Mitsuhashi H., Takezawa N. Bull. Chem. Soc. Jpn. 66:1993;2467.
35. X. Lu, X. Xu, N. Wang, Q. Zhang, manuscript to be submitted.