2001 Fiscal Year Final Research Report Summary
Structure-Activity Relationship on Metal Oxide Catalysts by Means of Computational Chemistry
| Project/Area Number |
12450326
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
触媒・化学プロセス
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| Research Institution | Nagoya University |
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Principal Investigator |
HATTORI Tadashi Nagoya University, Graduate School of Engineering, Professor, 工学研究科, 教授 (50023172)
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| Co-Investigator(Kenkyū-buntansha) |
YOSHIDA Hisao Nagoya University, Graduate School of Engineering, Associate Professor, 工学研究科, 助手 (80273267)
SATSUMA Atsushi Nagoya University, Graduate School of Engineering, Associate Professor, 工学研究科, 助教授 (00215758)
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| Project Period (FY) |
2000 – 2001
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| Keywords | Computational Chemistry / Neural Network / Catalysis / Metal Oxide / Structure-Activity / SCR of NO / Combustion / Reaction Mechanism |
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| Research Abstract |
The aim of this study is to establish a method for catalyst design by means of computational chemistry based on the experimental results. Structure-Activity relationship on solid metal oxide catalysts was focused, and the following subjects were examined to elucidate relationships between catalyst structure and catalysis in molecular level : , (1) Sampling of Structure-Activity relationship from experimental results, (2) Establishment of a concept for the database of catalysis, (3) Design of a concept for catalyst design by means of computational chemistry and experimental chemistry. Some of general roles below were clarified in catalytic reactions listed on the basis of in-situ characterization for reaction mechanism, characterization of local structure of active component in solids, design of preparation method of fine structure, and elucidation of effect of diffusion in micropore of zeolites. Finally, a possibility of development of computational system for design of novel catalysts was indicated.
1. Effect of support materials on hydrocarbon combustion over precious metal catalysts
2. Reaction mechanism of selective catalytic reduction of NO over metal oxide catalysts
3. Effect of diffusion in zeolite micropore on selective catalytic reduction of NO
4. Controlling factor for nitrous oxide decomposition over metal oxide catalysts
5. Organic netrwork between experimental results and computational chemistry
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