Constraint DFT analysis of interfacial electron transfer between donor and acceptor

界面电子转移(ET)过程在各种催化剂、电池和电池的能量问题中起着关键作用。要处理这种界面电子转移，最关键的问题是施主(受主)何时何地在外球电子转移机制下向电极释放(接受)电子。对于理论处理，我们致力于发展基于密度泛函理论(DFT)的新型计算方法，在本项目中引入各种类型的约束方案。例如，我们成功地发展了一种双QM/MM(d-QM/MM)方法，用于凝聚态物质中的施主-受主ET。我们还研究了染料敏化太阳能电池、锂离子电池和光催化剂中固-液界面的平衡状态和化学反应，发现了许多新的方面。本项目的成果将为电子转移反应的科学和技术提供许多新的见解。

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.