2015 Fiscal Year Final Research Report
Large scale theoretical method intended for graphene and heterographenes for material science
| 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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| 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 |
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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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| Free Research Field |
量子化学
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