Abstract
Heterogeneous catalysis of the alcohol amination process has been studied using density functional theory under the generalized gradient approximation. Particular emphasis was given to the commercial catalysts, Co and Ni, and silica support material. Quantitative analysis based on the calculated thermochemical energies was made on two of the widely accepted amination mechanisms proposed by Baiker and Sharratt, respectively. The calculations also showed low adhesion energies for the catalysts on the supports.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Sewell, G.S., O’Connor, CT., and van Steen, E. (1997) J. Catal. 167, 513.
Baiker, A. and Kijenski, J. (1985) Catal Rev. Sci. Eng. 27, 653.
Baiker, A. and Richarz, W. (1977) Some Aspects of Catalytic Amination of Fatty Alcohols, in Proceedings 5th Canadian Symposium on Catalysis, Chemical Institute of Canada, Ottawa, p. 289.
Vedage, G. A., Herman, R.G., and Klier, K. (1988) Synthesis of Aliphatic Amines over Methanol Synthesis Catalysts, in Rylander, P.N., Greenfield, H., and Augustine, R.L. (eds.), Catalysis of Organic Reactions, Chem. Ind., Vol. 33, Dekker, New York, p. 149.
Barrault, J., Brunet, S., Essayem, N., and Guimon, C. (1992) J. Mol Catal. 77, 321.
Baiker, A. (1994) Catalytic Amination of Alcohols and its Potential for the Synthesis of Amines, in Kosak, J.R. and Johnson, T. A. (eds.), Catalysis of Organic Reactions, Chem. Ind., Vol. 53, Dekker, New York, p. 91.
Jones, J.R., Sharratt, A.P., Jackson, S.D., Gladden, L.F., and Webb, G. (1994) A Multi-Nuclear Approach to the Study of Reaction Mechanisms in Heterogeneous Catalysis, in Allen, J. and Voges, R. (eds.), Proceedings 5th International Symposium on Synthesis and Applications of Isotopically Labeled Compounds, Wiley, New York, p. 751.
See, for example, Sinfelt, J.H. (1983) Bimetallic Catalysts, Wiley, New York.
Imelik, B. (1982) Metal-Support and Metal-Additive Effects in Catalysis, Elsevier, Amsterdam.
Reuel, R.C. and Bartholomew, C.H. (1984) J. Catal. 85, 63. (b) Reuel, R.C. and Bartholomew, C.H. (1984) J. Catal. 85, 78.
Iglesia, E., Soled, S.L., and Fiato, R.A. (1992) J. Catal. 137, 212.
Riva, R., Miessner, H., Vitali, R., and Del Piero, G. (2000) Appl. Catal A 196, 111.
Pereira, M.M., Pereira, E.B., Lau, L.Y., and Schmal, M. (2000) Catal Today 57, 291.
Coq, B. and Figueras, F. (1998) Coord. Chem. Rev. 178-180, 1753.
Stakheev, A. Yu. and Kustov, L.M. (1999) Appl Catal. A 188, 3.
Blyholder, G. (1997)J. Mol Catal A 119, 11.
Smead, C. (1999) A First Principles Analysis of Alcohol Amination Reactions. Thesis, University of Virginia, USA.
Neurock, M., Smead, C, Cheng, H., Mitchell, J.W., and Hayes, K.S. (2001) Unpublished results.
Ma, Q., Klier, K., Cheng, H., Mitchell, J.W., and Hayes, K.S. (2000) J. Phys. Chem. B 104, 10618.
Ma, Q., Klier, K., Cheng, H., Mitchell, J.W., and Hayes, K.S. (2001) J. Phys. Chem. B 105, 2212.
Hammer, B., Hansen, L.B., and Nørskov, J.K. (1999) Phys. Rev. B 59, 7413.
Hohenberg, P. and Kohn, W. (1964) Phys. Rev. 136, B864.
Kohn, W. and Sham, L.J. (1965) Phys. Rev. 140, A1133.
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, ID. (1992) Rev. Mod. Phys. 64, 1045.
Troullier, N. and Martins, J.L. (1991) Phys. Rev. B 43, 1993.
Vosko, S.H., Wilk, L., and Nusair, M. (1980) Can. J. Phys. 58, 1200.
Perdew, J.P. and Wang, Y. (1992) Phys. Rev. B 45, 13244.
Blaha, P., Schwarz, K., and Luitz, J. (1999) WIEN97, A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties, Karlheinz Schwarz, Technische Universität Wien, Austria, ISBN 3-9501031-0-4.
Bloch, F. (1928) Z. Phys. 52, 555.
Perdew, J.P., Burke, K., and Ernzerhof, M. (1996) Phys. Rev. Lett. 77, 3865.
Vedage, G.A., Herman, R.G., and Klier, K. (1985) J. Catal. 95, 423.
An account of the Vedage mechanism is also given in Ref. 4.
Brönsted, J.N. (1928) Chem. Rev. 5, 231.
Evans, M.G. and Polanyi, M. (1938) Trans. Faraday Soc. 34, 11.
Pallassana, V. and Neurock, M. (2000) J. Catal. 191, 301.
Logadottir, A., Rod, T.H., Nørskov, J.K., Hammer, B., Dahl, S., and Jacobsen, C.J.H. (2001) J. Catal. 197, 229.
Legrand, A.P. (1998) The Surface Properties of Silicas, Wiley, Chichester.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2002 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Cheng, H. et al. (2002). First-Principles Studies on Heterogeneous Catalysis of Amination: Mechanisms and Support Effects. In: Domenicano, A., Hargittai, I. (eds) Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals. NATO Science Series, vol 68. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0546-3_21
Download citation
DOI: https://doi.org/10.1007/978-94-010-0546-3_21
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-0710-1
Online ISBN: 978-94-010-0546-3
eBook Packages: Springer Book Archive