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Ab initio simulations of zeolite reactivity

Ángyán, J.G., Parsons, D.F. and Jeanvoine, Y. (2001) Ab initio simulations of zeolite reactivity. In: Lipscomb, W., Prigogine, I., Maruani, J., Wilson, S., Ågren, H., Avnir, D., Cioslowski, J., Daudel, R., Gross, E.K.U., van Gunsteren, W.F., Hirao, K., Hubač, I., Levy, M.P., Malli, G.L., McWeeny, R., Mezey, P.G., Nascimento, M.A.C., Rychlewski, J., Schwartz, S.D., Smeyers, Y.G., Suhai, S., Tapia, O., Taylor, P.R. and Woolley, R.G., (eds.) Theoretical Aspects of Heterogeneous Catalysis. Kluwer Academic Publishers, Dordrecht, pp. 77-108.

Link to Published Version: http://dx.doi.org/10.1007/0-306-47667-3_4
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Abstract

The ab initio pseudopotential plane wave DFT simulation of the structure and properties of zeolite active sites and elementary catalytic reactions are discussed through the example of the protonation of water and the first step in the protolytic cracking mechanism of saturated hydrocarbons.

Publication Type: Book Chapter
Publisher: Kluwer Academic Publishers
URI: http://researchrepository.murdoch.edu.au/id/eprint/27523
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