Electron Dynamics Studies on the Mechanism of Catalytic Reactions

2015 Fiscal Year Final Research Report

• Project/Area Number: 24550011
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: The University of Tokyo
• Principal Investigator: Ushiyama Hiroshi 東京大学, 工学(系)研究科(研究院), 准教授 (40302814)
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: 理論化学 / 化学反応動力学 / 触媒化学 / 表面化学 / 電極反応

Outline of Final Research Achievements

In order to apply the method of real-time electron dynamics to the catalytic and the electrode reactions, the theory was developed and computatinal schemes were established. And we aimed at applying the method developed to the photocatalytic reaction and catalytic reactions involving electron transfer (such as oxygen reduction reaction at the air electrode of the fuel cell). First, with the aim of application to the electrodes, quantum chemical calculations for the electrode reaction were performed. Through theoretical calculations for the interface structure that depends on the electrode potentials and pH, it was examined the differences in catalytic activity in the electrochemical conditions. Also, we picked up a tantalum nitride as the anode of the optical semiconductor electrode, and discussed the Hall of transport that is important at electrode catalyst / water interface in the oxygen generation reaction.

Free Research Field

理論化学