The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
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
Cited by
“Turning Over” Definitions in Catalytic Cycles
Kozuch, S., & Martin, J. M. L. (2012) · ACS Catalysis · doi:10.1021/cs3005264 · Cited by 659
Self-citationIs Subsurface Oxygen Necessary for the Electrochemical Reduction of CO 2 on Copper?
Garza, A. J., Bell, A. T., & Head-Gordon, M. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b03180 · Cited by 148
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
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
