کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1282800 | 1497607 | 2010 | 11 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Adsorption of hydrogen atoms onto the exterior wall of carbon nanotubes and their thermodynamics properties Adsorption of hydrogen atoms onto the exterior wall of carbon nanotubes and their thermodynamics properties](/preview/png/1282800.png)
In the present work, we present a systematic analysis of the chemisorption process pathway of hydrogen atoms onto the exterior wall of (5,5) carbon nanotubes using the ONIOM2 (B3LYP(6–31+G(d,p):UFF)) scheme, and we avoid the gross assumption of fixing any of the carbon atoms during the simulation. It is shown that the adsorption of hydrogen atoms onto the sidewall of CNTs are energetically favorable and the most stable state is to form two H–C σ-bonds while the original σ-bond between the carbon atoms is totally severed. In particular, we examined the molecular thermodynamics properties for the reaction at a range of temperatures from 77 K to 1000 K, and the results suggests that the reaction is possible at ambient temperature, but it is less favorable than that at lower temperatures.
Journal: International Journal of Hydrogen Energy - Volume 35, Issue 10, May 2010, Pages 4543–4553