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Ab initio simulations of zeolite reactivity

Ángyán, J.G., Parsons, D.F.ORCID: 0000-0002-3956-6031 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.

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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.

Item Type: Book Chapter
Page Range: pp. 77-108
Publisher: Kluwer Academic Publishers
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