| Project/Area Number |
26870645
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
Nanostructural chemistry
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| Research Institution | Waseda University |
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Principal Investigator |
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2014: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 量子化学 / グラフェン / 触媒反応 / 均一系 / 不均一系 / 溶液内反応 / 第一原理計算 / 触媒・化学プロセス / CO酸化 / 触媒担体 / 炭素材料 / 反応速度論 / 計算科学 / 材料化学 / 触媒 / 溶液 / 電気化学 / 電極反応 |
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| Outline of Final Research Achievements |
In this research, the catalytic system consists of metal cluster and graphene support was investigated by theoretical method. Both homogeneous and heterogeneous catalytic systems were examined in this work. For heterogeneous system, the CO oxidation reaction by Pt cluster on graphene support was investigated by quantum chemistry calculations. Extensive lowering of activation energy in the CO oxidation was found, when Pt cluster was supported on graphene. For homogeneous system, the new methodology for calculating thermodynamic properties in the condensed-phase with quantum chemistry, which is called "Harmonic solvation model", was proposed in this research.
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