Journal article
A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles
Wiley Interdisciplinary Reviews-Computational Molecular Science, Vol.2(5), pp.795-815
Sep/2012
Abstract
The energetic span model is a bridge connecting the kinetic outcome of experimental and theoretical catalysis. It proves the utility of working with Gibbs energies (E-representation) instead of the rate constants (k-representation), in line with the assertion saying that there are no rate-determining steps, but rate-determining states. With this model the turnover frequency (TOF), turnover number (TON) and the kinetic determining factors can be obtained from the reaction profile of a computed catalytic cycle. In this way, it is possible to examine, explain, and predict the efficiency of a catalyst. The effect of concentrations, different pathways, preactivation and deactivation, and the comparison of catalysts and reactants are analyzed with several examples from the literature. In addition, the AUTOF program (excel version) is presented, allowing the fast and simple analysis of theoretically calculated catalytic reactions. (c) 2012 John Wiley & Sons, Ltd.
Details
- Title
- A refinement of everyday thinking; the energetic span model for kinetic assessment of catalytic cycles
- Creators
- Sebastian Kozuch (null) - The Weizmann Institute of Science
- Resource Type
- Journal article
- Publication Details
- Wiley Interdisciplinary Reviews-Computational Molecular Science, Vol.2(5), pp.795-815; Sep/2012
- Number of pages
- 21
- Language
- English
- DOI
- https://doi.org/10.1002/wcms.1100
- Grant note
- Koshland Fellowship of the Weizmann Institute; Lise-Meitner Minerva Center for Computational Quantum ChemistryI would like to thank Prof. Jan M. L. Martin for his support, Prof. Gregori Ujaque for testing AUTOF, Prof. Juan Carlos Aledo for his commentaries on standard and nonstandard Gibbs energies, and a special gratitude to Andreas Uhe for his work on the energetic span model and his keen eye to spot errors. This work was supported by the Koshland Fellowship of the Weizmann Institute and the Lise-Meitner Minerva Center for Computational Quantum Chemistry._ALMAME_DELIMITER_
- Record Identifier
- 993263048203596
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