Molecular dynamics study on dissociation of carbon source molecules for design of carbon nanotube and graphene without defects
| Project/Area Number |
16K13622
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Nanomaterials chemistry
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| Research Institution | The University of Tokyo |
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Principal Investigator |
Shibuta Yasushi 東京大学, 大学院工学系研究科(工学部), 准教授 (90401124)
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| Co-Investigator(Kenkyū-buntansha) |
下條 冬樹 熊本大学, 大学院先端科学研究部(理), 教授 (60253027)
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| Project Period (FY) |
2016-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | ナノチューブ・フラーレン / グラフェン / 第一原理分子動力学 / 計算材料科学 |
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| Outline of Final Research Achievements |
In this study, the dissociation process of ethanol on metal nanoparticles of Ni, Co, Fe and FeCo alloy was investigated by ab initio molecular dynamics simulations for the purpose of the selective synthesis of high quality carbon nanotubes and graphene by controlling the dissociation process of carbon source molecules. We revealed the difference in the preferential dissociation path depending on the elements of catalytic metals. For example, C-C and C-O bonds are preferentially dissociated on Fe and FeCo nanoparticles, respectively.
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Report
(3 results)
Research Products
(4 results)
