Theoretical and Computational Studies on Chemical Reactions at Surfaces/Interfaces

2014 Fiscal Year Final Research Report

• Project/Area Number: 21245004
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: The University of Tokyo
• Principal Investigator: YAMASHITA Koichi 東京大学, 工学(系)研究科(研究院), 教授 (40175659)
• Project Period (FY): 2009-04-01 – 2015-03-31
• Keywords: 局所励起ダイナミクス / 反応量子ダイナミクス / 緩和過程ダイナミクス / 有機薄膜太陽電池 / 色素増感型太陽電池 / 光触媒反応 / 酸化チタン表面 / エキシトン

Outline of Final Research Achievements

We have developed the theoretical and computational methods for chemical reactions at surfaces/interfaces. The methods are applied to photoinduced energy conversion reactions. For organic solar cells, we have found that to achieve high efficiency the packing of organic donor and acceptor molecular heterojunction should be optimized. Recombination processes of surface complexes with TiO2 are treated as internal conversion, we have successfully predicted the characteristics of electron transfer from the dyes to TiO2. The determination of the spatial behavior of photoinduced excitons provides a possible explanation of the observed enhanced photocatalytic activity of TiO2 anatase nanostructure.

Free Research Field

理論化学