Proton-coupled electron transfer (PCET) reactions play a vital role in a wide range of energy conversion processes. This talk will describe the theory of PCET and applications relevant to solar energy conversion. The quantum mechanical effects of the active electrons and transferring protons, as well as the motions of the donor-acceptor modes and solvent environment, are included in a general theoretical formulation. This formulation enables the calculation of rate constants and kinetic isotope effects for comparison to experiment. This theory has been used to design proton wires exhibiting multi-proton PCET in substituted benzimidazole-phenol molecules inspired by photosystem II. Photoinduced PCET has been studied in anthracene-phenol-pyridine triads, which exhibit inverted region behavior and proton-coupled energy transfer (PCEnT). This theory has also been used to investigate interfacial PCET from a conductive metal oxide to a surface-bound water oxidation catalyst. All of these theoretical calculations were performed in close collaboration with experimental studies. The resulting insights are guiding the design of more effective catalysts for solar energy conversion.

Proton-coupled electron transfer in solar energy conversion

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