Theoretical study on catalytic activity of metal nanoparticles by transition states

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K05217
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 27030:Catalyst and resource chemical process-related
• Research Institution: Hokkaido University
• Principal Investigator: GAO MIN 北海道大学, 化学反応創成研究拠点, 准教授 (40784202)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: 理論計算 / 金属ナノ粒子 / 網羅探索

Outline of Final Research Achievements

Since the atomic-level structure of heterogeneous catalysts is not easily controlled experimentally, it is essential to consider a wide variety of molecular structures in calculations. In addition, the active site that expresses catalytic activity is difficult to predict both experimentally and theoretically, and analytical studies of catalytic mechanisms involve calculations that impose high symmetry or are limited to the most stable structures. In this study, theoretical analysis of the activity of heterogeneous catalysts based on systematic structural calculations of catalyst structures and their active sites was performed to understand the influence of various structures on catalytic activity, and to study structure-catalytic activity relationships in catalysis. Through collaboration with several experimental groups, the importance of catalytic reaction mechanism analysis based on systematic structural calculations was demonstrated.

Free Research Field

物理化学

Academic Significance and Societal Importance of the Research Achievements

金属ナノ粒子触媒は各種の化学工業において極めて重要な役割を担っている。燃料電池用触媒、排気ガス触媒、光触媒による水素生産など、その活用が期待される分野は多岐にわたる。近年、量子化学計算を用いた触媒の量子化学計算が可能になってきており、実験で観察できない分子の構造や反応中間体、反応生成物のエネルギー、反応速度など、化学反応に関する重要な情報を提供することができる。本研究における、多様な構造が触媒活性に与える影響の理解とそれに基づく触媒能の解析を通じて得られた「構造―触媒活性相関に関する知見」は、将来的に、原子レベルでの機構理解に立脚した新規触媒開発において役立つことが期待される。