Pioneering On-Demand Synthesis of Zeolite Catalytic Materials

2022 Fiscal Year Final Research Report

• Project/Area Number: 20H02528
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Review Section: Basic Section 27030:Catalyst and resource chemical process-related
• Research Institution: National Institute for Materials Science
• Principal Investigator: Chaikittisilp Watcharop 国立研究開発法人物質・材料研究機構, 統合型材料開発・情報基盤部門, 主任研究員 (70732048)
• Co-Investigator(Kenkyū-buntansha): 茂木 堯彦 東京大学, 生産技術研究所, 助教 (30794515) ; 袖山 慶太郎 国立研究開発法人物質・材料研究機構, 統合型材料開発・情報基盤部門, グループリーダー (40386610)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: ゼオライト / 多孔性材料 / データ科学 / 固体触媒

Outline of Final Research Achievements

Conventional porous descriptors are surface area, pore volume, and pore diameter. However, these descriptors cannot fully describe detailed pore structure. In this research, a new descriptor that can simultaneously describe porous properties and chemical properties such as chemical composition and atomic location was developed. In order to determine the effectiveness of this new descriptor, reaction platforms based on lower alkane dehydrogenation and methanol-to-olefins (MTO) reactions were established. In the future, the relationships between the physical properties of zeolite catalysts and catalytic performance would be clarified by constructing machine learning models using the new descriptor. Combination of computational chemistry and data science with zeolite synthesis is expected to accelerate the realization of truly designed synthesis of targeted zeolite materials, and further development of data-driven design and synthesis of other catalyst materials in general.

Free Research Field

材料化学

Academic Significance and Societal Importance of the Research Achievements

低炭素社会・持続可能な社会を実現するために、高効率的資源循環・資源転換できる触媒材料は必要不可欠であり、与えられたニーズに適した触媒材料の設計的合成が重要である。特に、本研究では、理論科学や機械学習を含むデータ科学を組み合わせた計算機支援による材料合成を行い、新たな社会課題を解決する新規材料発見の加速が期待できる。