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.
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Ángyán, J.G., Parsons, D., Jeanvoine, Y. (2001). Ab Initio Simulations of Zeolite Reactivity. In: Lipscomb, W.N., et al. Theoretical Aspects of Heterogeneous Catalysis. Progress in Theoretical Chemistry and Physics, vol 8. Springer, Dordrecht. https://doi.org/10.1007/0-306-47667-3_4
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DOI: https://doi.org/10.1007/0-306-47667-3_4
Publisher Name: Springer, Dordrecht
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