Constraint DFT analysis of interfacial electron transfer between donor and acceptor

供体与受体界面电子转移的约束DFT分析

• 批准号: 23340089
• 负责人: TATEYAMA Yoshitaka
• 金额: $ 9.07万
• 依托单位: National Institute for Materials Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23340089/
• 关键词: 物性基礎論; 表面・界面物性; 触媒・化学プロセス; 化学物理; 計算物理

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.

界面电子转移（ET）过程在各种催化剂、电池和电池的能源问题中起着关键作用。为了处理这样的界面ET，一个最关键的问题是在外层ET机制下，供体（受体）何时以及在何处向（从）电极释放（接受）电子。在理论处理方面，我们致力于发展新的基于密度泛函理论（DFT）的计算方法，并在本项目中引入各种类型的约束方案。例如，我们成功地发展了双QM/MM（d-QM/MM）方法，用于凝聚态中的施主-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的平衡态和固液界面附近的化学反应，并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见解。

项目成果

Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell

• DOI: 10.1021/jp206910f
• 发表时间: 2011-09
• 期刊: Journal of Physical Chemistry C
• 影响因子: 3.7
• 作者: M. Sumita;Keitaro Sodeyama;Liyuan Han;Y. Tateyama

Novel mechanism of reductive decomposition of electrolyte in LIB : A DFT free energy analysis on K(京) computer

LIB中电解质还原分解的新机制：K计算机上的DFT自由能分析

• 发表时间: 2014
• 作者: Yoshitaka Tateyama

Ab initio investigation of defect formation at ZrO 2 -CeO 2 interfaces

• DOI: 10.1103/physrevb.86.085407
• 发表时间: 2012-08
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Marco Fronzi;S. Cereda;Y. Tateyama;A. Vita;E. Traversa

Additive effect on reductive decomposition and binding of carbonate-based solvent toward solid electrolyte interphase formation in lithium-ion battery.

• DOI: 10.1021/ja405079s
• 发表时间: 2013-08
• 期刊: Journal of the American Chemical Society
• 影响因子: 15
• 作者: Keisuke Ushirogata;Keitaro Sodeyama;Yukihiro Okuno;Y. Tateyama

Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface.

• DOI: 10.1021/jz201583n
• 发表时间: 2012-01
• 期刊: The journal of physical chemistry letters
• 作者: Keitaro Sodeyama;M. Sumita;C. O’Rourke;U. Terranova;A. Islam;Liyuan Han;D. Bowler;Y. Tateyama