Molecular Simulation of Hydrogen Adsorption onto Single-Walled Carbon and Boron-Nitride Nano-Cones
نویسندگان
چکیده مقاله:
In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also found that BNNCs can uptake more hydrogen in comparison with CNCs at the same thermodynamically conditions. Further, more hydrogen adsorption can be achieved in both CNCs and BNNCs with 240˚apex angle. This finding attributed to high surface area as well as strong interactions between hydrogen molecules and respected nano-cones. Also, results of hydrogen adsorption with unit of mol/m3 are corresponded of the energy of hydrogen adsorption.
منابع مشابه
Heteroepitaxial Growth of Single-Walled Carbon Nanotubes from Boron Nitride
The growth of single-walled carbon nanotubes (SWCNTs) with predefined structure is of great importance for both fundamental research and their practical applications. Traditionally, SWCNTs are grown from a metal catalyst with a vapor-liquid-solid mechanism, where the catalyst is in liquid state with fluctuating structures, and it is intrinsically unfavorable for the structure control of SWCNTs....
متن کاملDFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube
The interactions between N-hydroxyurea (NHU) as anticancer drug and SWCNTs (pure and Fe-doped) were investigated with density functional theory. In this study, large long-range corrected CAM-B3LYP and B3LYP were employed to investigate the stability of the different NHU-CNT and NHU/Fe-CNT complexes in the gas phase and solution (water). The presence of an iron atom would create suitable space o...
متن کاملVibroelectronic Properties of Functionalized Single- Walled Carbon Nanotubes and Double-walled Boron Nitride Nanotubes
متن کامل
Adsorption of 1-chloro-4-nitrobenzene from aqueous solutions onto single-walled carbon nanotubes
In this study adsorption of 1-chloro-4-nitrobenzene on single walled carbon nanotubes has been investigated. The effect of contact time, pH, initial concentration of 1-chloro-4-nitrobenzene, adsorbent dosage and temperature on its adsorption has been carried out in order to find optimum adsorption conditions. Adsorption isotherms and related constants were also determined. Results showed that ...
متن کاملAdsorption of 1-chloro-4-nitrobenzene from aqueous solutions onto single-walled carbon nanotubes
In this study adsorption of 1-chloro-4-nitrobenzene on single walled carbon nanotubes has been investigated. The effect of contact time, pH, initial concentration of 1-chloro-4-nitrobenzene, adsorbent dosage and temperature on its adsorption has been carried out in order to find optimum adsorption conditions. Adsorption isotherms and related constants were also determined. Results showed that ...
متن کاملTheoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption.
Collision and adsorption of hydrogen with high incident kinetic energies on a single-walled boron nitride (BN) nanotube have been investigated. Molecular-dynamics (MD) simulations indicate that at incident energies below 14 eV hydrogen bounces off the BN nanotube wall. On the other hand, at incident energies between 14 and 22 eV each hydrogen molecule is dissociated at the exterior wall to form...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ذخیره در منابع من قبلا به منابع من ذحیره شده{@ msg_add @}
عنوان ژورنال
دوره 3 شماره 3
صفحات 86- 95
تاریخ انتشار 2016-12-01
با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.
کلمات کلیدی
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023