Theoretical study of carbon nanotube functionalization and degradation

碳纳米管功能化与降解的理论研究

• 批准号: 20550012
• 负责人: IRLE Stephan
• 金额: $ 3.33万
• 依托单位: Nagoya University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2008
• 资助国家: 日本
• 起止时间: 2008 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20550012/
• 关键词: 単層カーボンナノチューブの酸化; 格子欠陥; 分子動力学シミュレーション; 量子化学; グラフェンの浸食; quantum chemistry; SWCNT bundles; sidewall-sidewall interactions; dispersion forces; acetone adsorption

We studied A) the functionalization of carbon nanotubes as the result of [2+1] cycloaddition reactions to the three different types of carbon-carbon bonds in chiral nanotubes, B) the defect formation and healing of nanotubes and graphene flakes, and C) the self-repair of large holes in carbon nanostructures during exposure of C_2 molecules.

我们研究了A）碳纳米管的功能化，作为手性纳米管中三种不同类型的碳-碳键的[2+1]环加成反应的结果，B）纳米管和石墨烯薄片的缺陷形成和愈合，以及C）在暴露C_2分子期间碳纳米结构中的大孔的自修复。

项目成果

Carbon Spiral Helix, a Novel Nanoarchitecture Derived from Monovacancy Defects in Graphene?

碳螺旋，一种源自石墨烯单空位缺陷的新型纳米结构？

• 发表时间: 2010
• 期刊: Angew. Chemie Int. Ed. 49
• 作者: X.Gao;L.Liu;S.Irle,^* S.Nagase^*
• 通讯作者: S.Irle,^* S.Nagase^*

Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO and CO_2 on Defective Graphite(0001)Surfaces

缺陷石墨(0001)表面CO和CO_2解离吸附反应路径和速率常数的量子化学预测

• 发表时间: 2009
• 期刊: Journal of Physical Chemistry C 113
• 作者: S.C.Xu;D.G.Musaev;^* S. Irle;^* M.C.Lin^*
• 通讯作者: ^* M.C.Lin^*

Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of NO and NO_2 With Monovacancy Defects on Graphite(0001)Surfaces

石墨(0001)表面单空位缺陷NO和NO_2解离吸附反应路径和速率常数的量子化学预测

• 发表时间: 2010
• 期刊: Journal of Physical Chemistry C 114
• 作者: S.C.Xu;S.Irle;^* M.C.Lin^*
• 通讯作者: ^* M.C.Lin^*

Graphene : molecular structure, vibrational spectroscopy, and hydrogen chemisorption

石墨烯：分子结构、振动光谱和氢化学吸附

• 发表时间: 2010
• 作者: Z. Wang;S. Irle;G. Zheng;K. Morokuma;Stephan Irle
• 通讯作者: Stephan Irle

Analysis of the Linear Relationship Between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature : Chiral Nanotubes

亲电 SWNT 添加反应能与侧壁曲率之间的线性关系分析：手性纳米管

• 发表时间: 2008
• 期刊: Journal of Physical Chemistry C 112
• 作者: Z. Wang;S. Irle;G. Zheng;K. Morokuma
• 通讯作者: K. Morokuma