| 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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| 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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