Research Cluster for Nano-Interface Reaction Field

Development of theoretical and computational method and its Application to Chemical Processes at Interfaces

Kenji IIDA

Kazuhiro YABANA(Tsukuba Univ.), Toshiharu TERANISHI(Kyoto Univ.),
Yuichi NEGISHI(Tokyo Univ. of Sci.), Takashi YATSUI(Tokyo Univ.), Andriy Kovalenko(University of Alberta, Canada),

Our research purpose is understanding and designing catalytic reactions near solid/liquid and substrate/nanoparticle interfaces under external fields. By combining theoretical frameworks of quantum and statistical mechanics, we develop a theoretical method which can be applied to interface systems under light or electrode bias. The method is used to formulate theoretical guidelines for controlling catalytic activity by both microscopic chemical bonds and macroscopic interface shapes. Our present study focuses on the following topics:
(a) Controlling optoelectronic properties of plasmonic nanoalloys for photocatalysts.
(b) Mechanism of photoreactions catalyzed by organic metal complexes and metal nanoparticles supported on a metal-oxide.
(c) Role of light and electrode bias in chemical reactions.
(d) Development of a theoretical method for electrode catalytic reactions.

Fig. 1 Catalytic reactions near a solid/liquid interface under an external field