2013 Fiscal Year Final Research Report
Constraint DFT analysis of interfacial electron transfer between donor and acceptor
| Project/Area Number |
23340089
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Condensed matter physics I
|
|---|
| Research Institution | National Institute for Materials Science |
|---|
Principal Investigator |
TATEYAMA Yoshitaka 独立行政法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, グループリーダー (70354149)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
SODEYAMA Keitaro 京都大学, 触媒・電池元素戦略ユニット, 特定研究員 (40386610)
SUMITA Masato 物質・材料研究機構, NIMS ポスドク研究員 (30512587)
|
|---|
| Project Period (FY) |
2011-04-01 – 2014-03-31
|
| Keywords | 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 |
|---|
| Research Abstract |
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.
|
