2012 Fiscal Year Final Research Report
Electronic-Structure Simulation Study on Molecular Structure andProperties of Graphitic Carbon Nitride
| Project/Area Number |
22550019
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kumamoto University |
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Principal Investigator |
SUGIMOTO Manabu 熊本大学, 大学院・自然科学研究科, 准教授 (80284735)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 理論化学 / 電子状態 / 構造化学 / 光触媒 / 窒化炭素 / 反応機構 |
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| Research Abstract |
Graphitic carbon nitride (g-CN) mainly made of carbon and nitrogen was synthesized inthe 19-th century , but little is know about this compound. Since the beginning of the 21stcentury , it has been revealed that g-CN works as a metal-free catalyst and showsphotoconductivity by element doping. These observations suggest that g-CN has a potentialas an electronic material. In this work, we carried out computer simulation studies onelectronic structures of g-CN in order to reveal molecular structure of g-CN and itsinteresting reactivity and electronic properties.
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