PMID: 11322557Apr 27, 2001Paper

Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: influence of method, model size, and structural constraints

Chemistry : a European Journal
Mercedes BoronatA Corma

Abstract

The protonation of ethene by three different acid sites of theta-1 zeolite was theoretically studied to analyze the extent and relevance of the following aspects of heterogeneous catalysis: the local geometry of the Brønsted acid site in a particular zeolite, the size of the cluster used to model the catalyst, the degree of geometry relaxation around the active site, and the effects related to medium- and long-range interactions between the reaction site and its environment. It has been found that while the reaction energy is very sensitive to the local geometry of the site, the activation energy is mainly affected by the methodology used and by electrostatic effects on account of the carbocationic nature of the transition state.

References

Sep 18, 2004·Journal of Computational Chemistry·C M Zicovich-WilsonR Dovesi
Aug 26, 2006·Chemistry : a European Journal·Mercedes BoronatPedro M Viruela

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Citations

May 8, 2009·Physical Chemistry Chemical Physics : PCCP·Bart A De MoorGuy B Marin
May 16, 2015·Chemical Society Reviews·Veronique Van SpeybroeckC Richard A Catlow
Aug 31, 2006·Journal of the American Chemical Society·Yijiao JiangWei Wang
Jul 31, 2007·The Journal of Physical Chemistry. a·M Fernanda Zalazar, Nélida M Peruchena

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