Mechanical properties, Thermal degradation Sidewall Fluorination and Hydrogenation of Single-walled Carbon Nanotubes: A Density Functional Theory Study
The functionalization of carbon nanotubes (CNTs) has drawn much attention in the past decade because the functionalized CNTs are of potential in catalysis, nano device and other high-tech fields. In the present work, the chemisorption properties of the functionalized single-walled CNTs (SWCNTs) that are created by bonding fluorine and hydrogen atoms on the tube sidewalls are studied using the density functional theory (DFT) calculation. A virtual reaction system for the fluorination or hydrogenation of CNTs is constructed to do the reaction thermodynamics simulation. The examined CNTs are (6,6) and (10,0) SWCNTs with or without Stone-Wales (SW) defects, of which the diameter and length are similar but the chirality is different. Two fluorine or hydrogen atoms are anchored to the adsorption sites of the external walls of the SWCNTs. The variation of the chemisorption energy of the as-constructed reaction systems is studied,revealing that the fluorination and hydrogenation of the CNTs are not sensitive to the sidewall sites and the chirality of the CNTs, and the (10,0) SWCNT with SW defects is easily fluorinated and hydrogenated. This work may help explore new chemical methods for tuning the structures and properties of CNTs.
carbon nanotube simulation fluorination hydrogenation Stone-Wales (SW) defect chirality.
Limei Yu Jieshan Qiu Jijun Zhao Ce Hao Hai Wang
Carbon Research Laboratory, Center for Nano Materials and Science, State Key Lab ofFine Chemicals, S Department of Physics and State Key Laboratory of Materials Modification by Laser,Electron, and Ion Department of Chemistry, School of Chemical Engineering, Dalian University of Technology
国际会议
The 12th Asian Pacific Confederation of Chemical Engineering Congress(第十二届亚太化工联盟大会暨化工展览会)
大连
英文
2008-08-04（万方平台首次上网日期，不代表论文的发表时间）