Development of surface reaction analysis basis contributing to catalyst design using a "super-adsorbate" concept
| Project/Area Number |
15H05555
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
Reaction engineering/Process system
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| Research Institution | Kwansei Gakuin University |
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Principal Investigator |
Ogura Teppei 関西学院大学, 理工学部, 准教授 (90552000)
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| Project Period (FY) |
2015-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥23,660,000 (Direct Cost: ¥18,200,000、Indirect Cost: ¥5,460,000)
Fiscal Year 2018: ¥5,980,000 (Direct Cost: ¥4,600,000、Indirect Cost: ¥1,380,000)
Fiscal Year 2017: ¥5,980,000 (Direct Cost: ¥4,600,000、Indirect Cost: ¥1,380,000)
Fiscal Year 2016: ¥7,280,000 (Direct Cost: ¥5,600,000、Indirect Cost: ¥1,680,000)
Fiscal Year 2015: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
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| Keywords | 局所表面 / 特異サイト / 超吸着種 / 量子化学計算 / メタン水蒸気改質 / 反応機構 / 反応速度一般則 / 自動生成 / 化学工学 / 触媒・化学プロセス / 反応一般則 |
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| Outline of Final Research Achievements |
In this work, we have developed surface reaction analysis basis contributing to catalyst design by proposing an auto-generation algorithm of heterogeneous surface reaction mechanism at high temperature with our original “super-adsorbate” concept. Firstly, we have clarified the reactivity dependence on catalyst materials and surface morphology using density functional theory for each classified reaction type. The knowledge gives us a general law of surface reaction parameters including local surface morphology. Secondly, we have built an auto-generation algorithm of catalytic reaction mechanism, where intermediates and products are automatically predicted and extended by specifying only reactants. Finally, we have developed our original program by implementing the general law and algorithm. It estimates thermodynamic and kinetic parameters automatically and outputs the reaction mechanism. The program can be the analysis basis for catalytic reactions.
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| Academic Significance and Societal Importance of the Research Achievements |
本成果の肝である局所表面構造を包含した表面反応一般則を確立した過程においては、触媒表面の局所的な電子構造変化が吸着・表面反応に与える影響についての表面素反応レベルでの理解が必要不可欠であり、これらの知見は学術的に大変重要である。また、自動生成アルゴリズムの開発により、原則的には未知の反応物や触媒材料に対しても定量的な触媒性能予測が可能になった。これにより本来多大な費用と労力を必要とする新規触媒開発に対して、理論に基づく効率的な新規触媒開発の設計指針を簡単に得る事が出来るようになるため工業界への貢献は大きい。
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Report
(5 results)
Research Products
(20 results)
