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Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration
Abstract
A combined kinetic-quantum chemical model is developed with the goal of estimating in a straightforward way the turnover frequency (TOF) of catalytic cycles, based on the state energies obtained by quantum chemical calculations. We describe how the apparent activation energy of the whole cycle, so-called energetic span (delta E), is influenced by the energy levels of two species: the TOF determining transition state (TDTS) and the TOF determining intermediate (TDI). Because these key species need not be adjoining states, we conclude that for catalysis there are no rate-determining steps, only rate determining states. In addition, we add here the influence of reactants concentrations. And, finally, the model is applied to the Haber-Bosch process of ammonia synthesis, for which we show how to calculate which catalyst will be the most effective under specific reagents conditions.
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Cites
Stratospheric sink for chlorofluoromethanes: chlorine atom-catalysed destruction of ozone
Molina, M. J., & Rowland, F. S. (1974) · Nature · doi:10.1038/249810a0 · Cited by 4,332
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Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage
Cordova, M., Wodrich, M. D., Meyer, B., Sawatlon, B., & Corminboeuf, C. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c00774 · Cited by 68
Metadata
- Authors
- Kozuch, S., & Shaik, S.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-06-07
- Volume
- 112
- Issue
- 26
- Pages
- 6032-6041
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2010847418
- Cited by
- 347
- References
- 1
- FWCI
- 3.33
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kozuch, S., & Shaik, S. (2008). Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp8004772
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