Abstract
Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cuδ+ with δ = 0, 1. Forδ = 0 the oxidation state of the Cu atom corresponds to 1+ in Cu+/zeolite, while for° = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.
Similar content being viewed by others
References
M. Iwamoto, H. Furukawa, Y. Mine, F. Uemera, S. Mikuriya and S. Kagawa, J. Chem. Soc. Chem. Commun. (1986) 1272.
T. Beutel, B.J. Adelman, G.-D. Lei and W.M.H. Sachtler, Catal. Lett. 32 (1995) 83.
J.O. Petunchi and W.K. Hall, Appl. Catal. B 2 (1993) L17.
M. Shelef, C.N. Montreuil and H.W. Jen, Catal. Lett. 26 (1994) 277
M. Shelef, Catal. Lett. 15 (1992) 305.
F. Witzel, G.A. Sill and W.K. Hall, J. Catal. 149 (1994) 229.
K.A. Bethke, C. Li, M.C. Kung, B. Yang and H.H. Kung, Catal. Lett. 31 (1995) 287.
C. Yokoyama and M. Misono, J. Catal. 150 (1994) 9; Catal. Lett. 29 (1994) 1.
Y. Li and J.N. Armor, Appl. Catal. B 1 (1992) L21.
N. Negishi, M. Matsuoka, H. Yamashita and M. Anpo, J. Phys. Chem. 97 (1993) 5211; M. Anpo, H. Yamashita and M. Matsuoka, in press.
M. Anpo, M. Matsuoka, Y. Shioya, H. Yamashita, E. Giamello, C. Morterra, M. Che, H.H. Patterson, S. Webber, S. Ouellette and M. Fox, J. Phys. Chem. 98 (1994) 5744.
A. Satsuma, K. Yamada, T. Mori, M. Niwa, T. Hattori and Y. Murakami, Catal. Lett. 31 (1995) 367.
H.G. Lintz and T. Turek, Catal. Lett. 30 (1995) 313.
J.M. Frasier and F. Daniels, J. Phys. Chem. 62 (1958) 215.
V.A. Bell, J.S. Feeley, M. Deeba and R.J. Farrauto, Catal. Lett. 29 (1994) 15.
J.L.G. Fierro, Catal. Lett. 22 (1993) 67
A. Goursot, in:Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces, eds. D.R. Salahub and N. Russo (Kluwer Academic, Amsterdam, 1991) p. 137.
M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Comperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN-92 package, Gaussian, Inc., Pittsburgh (1992).
T.H. Dunning and P.J. Hay,Modern Theoretical Chemistry (Plenum Press, New York, 1976).
P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 270, 284, 299.
E.H. Teunnissen, R.A. van Santen, A.P.J. Jansen and F.B. van Duijneveldt, J. Phys. Chem. 97 (1993) 203.
J. Sauer, Chem. Rev. 89 (1989) 199; Nature 363 (1993) 493.
G.M. Zhidomirov, A.G. Pelmenschikov, N.U. Zhanpeisov and A.G. Grebenyuk, Kinet. Catal. 28 (1987) 86 (translated by Plenum Press).
N.U. Zhanpeisov, A.G. Pelmenschikov, E.A. Paukshtis and G.M. Zhidomirov, Kinet. Catal. 28 (1987) 194 (translated by Plenum Press).
E.A. Paukshtis,Infrared Spectroscopy in a Heterogeneous Acid-Base Catalysis (Nauka, Novosibirsk, 1992).
N.U. Zhanpeisov, E.A. Paukshtis, G.M. Zhidomirov and V.A. Zakharov, Catal. Lett. 29 (1994) 209.
L.M. Kustov, V.B. Kazansky, S. Beran, L. Kubelkova and P. Jiru, J. Phys. Chem. 91 (1987) 5247.
K.C. Hass and W.F. Schneider, J. Phys. Chem. 100 (1996) 9292.
B.L. Trout, A.K. Chakraborty and A.T. Bell, J. Phys. Chem. 100 (1996) 4173.
W.F. Schneider, K.C. Hass, R. Ramprasad and J.B. Adams, J. Phys. Chem. 100 (1996) 6032.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Zhanpeisov, N.U., Nakatsuji, H., Hada, M. et al. CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study. Catal Lett 42, 173–176 (1996). https://doi.org/10.1007/BF00810684
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00810684