Constraint DFT analysis of interfacial electron transfer between donor and acceptor

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Interfacial electron transfer (ET) process plays a key role in a variety of catalysts, batteries and cells in the energy issues. To deals with such interfacial ET, a most crucial question is when and where the donor (acceptor) releases (accepts) electrons to (from) the electrode under the outer sphere ET regime. For the theoretical treatment, we addressed to develop novel density-functional-theory (DFT) based computational methods with introducing various types of constraint schemes in this project. For instance, we succeeded in development of a double–QM/MM (d-QM/MM) method, for donor-acceptor ET in condensed matter. We have also investigated the equilibrium states and chemical reactions around the solid-liquid interfaces in the dye-sensitized solar cells, lithium ion batteries, and photocatalysts for the applications, and found many new aspects The outputs in this project will give many insights into science and technology of electron transfer reactions.