Mean field treatment of heterogeneous steady state kinetics
[Display omitted] •A new method for solving chemical reaction kinetics with disorder in the rates (unimolecular or bimolecular) is presented.•The method uses a mean-field approximation to quickly compute self-consistent steady state populations.•We illustrate the proposed method with a working examp...
Gespeichert in:
Veröffentlicht in: | Chemical physics letters 2017-10, Vol.685 (C), p.185-190 |
---|---|
Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | [Display omitted]
•A new method for solving chemical reaction kinetics with disorder in the rates (unimolecular or bimolecular) is presented.•The method uses a mean-field approximation to quickly compute self-consistent steady state populations.•We illustrate the proposed method with a working example of H2 production on a heterogeneous surface.
We propose a method to quickly compute steady state populations of species undergoing a set of chemical reactions whose rate constants are heterogeneous. Using an average environment in place of an explicit nearest neighbor configuration, we obtain a set of equations describing a single fluctuating active site in the presence of an averaged bath. We apply this Mean Field Steady State (MFSS) method to a model of H2 production on a disordered surface for which the activation energy for the reaction varies from site to site. The MFSS populations quantitatively reproduce the KMC results across the range of rate parameters considered. |
---|---|
ISSN: | 0009-2614 1873-4448 |
DOI: | 10.1016/j.cplett.2017.07.011 |