[TARGET 1] Development of Methods for Structural and Reaction Path Search by using First-principles Electronic Structure Theory and Statistical Mechanics

  We plan to develop efficient techniques to search complex atomic geometries and chemical reactions of “3D Active-Sites” by employing first-principles electronic structure theory and statistical mechanical methods such as meta-dynamics, cluster expansion method, kinetic Monte Carlo, and Beys’ statistics.

 

[TARGET 2] Theoretical Investigation of Atomic Geometries and Physical and Chemical Properties of Surfaces, Interfaces and Cluster Systems and Proof by Collaboration with Experimental Groups

  We apply above techniques to investigate atomic geometries and physical and chemical properties of materials for various applications such as catalysts for automobile exhaust gas, electro-catalysts, metal clusters supported by graphene, and semiconductor interfaces and we also plan to proof those theoretical results by collaboration with experimental groups. 

 

[TARGET3] Clarification of Functions Associated with “3D Active-Sites” and Materials Design with Preferable Active-Sites

  Final target is to predict functions inherent to “3D Active-Sites” and clarify the origins governing their properties from first-principles.  Based on the knowledge, we aim to design new materials including special active-sites with preferable functions.