Abstract
The couplings of ultrafast electronic excitation, charge injection and charge transfer processes to the catalytic cycles involved in water oxidation using molecular dye-catalyst photoelectrosynthesis systems are examined using detailed stochastic chemical kinetics simulations. By modeling the full timescale from subpicoseconds to many minutes and assuming illumination by the sun (AM 1.5), we have gained insights to how 4-photon catalytic cycle works when stimulated by relatively rare interactions with light. In this talk the model will be described, and its predictions for how catalyst and dye state populations evolve over time and how the flow of the catalytic cycle works will be discussed.
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