کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1282429 | 1497574 | 2011 | 10 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene](/preview/png/1282429.png)
We identified several parameters that correlate with the hydrogen physisorption energy and physicochemical properties of heteronuclear bonding in single-walled carbon nanotubes (SWCNT) and graphene. These parameters were used to find the most promising heteronuclear doping agents for SWCNTs and graphene for enhanced hydrogen storage capacity. Si-doping was showed to increase the amount of physisorbed hydrogen on such surfaces. Grand Canonical Ensemble Monte Carlo (GCMC) simulations showed that the hydrogen storage capacity of 10 at% Si-doped SWCNT (Si-CNT10) could reach a maximum of 2.5 wt%, almost twice the storage capacity of undoped SWCNTs, which were showed to reach a maximum capacity of 1.4 wt% at room temperature. To achieve this capacity, debundling effects of the uneven surfaces of Si-doped SWCNTs were found to be necessary. Similarly, 10 at% Si-doping on graphene (Si-GR10) was showed to increase the hydrogen storage capacity from 0.8 to 2.4 wt%.
► Heteroelement-doped nanostructured carbon as a potential hydrogen adsorbent.
► We adopt three physicochemical parameters.
► Si-doping enables significantly enhancing hydrogen uptake.
► Storage enhancement depends on the physicochemical parameters of doped carbon nanostructures.
Journal: International Journal of Hydrogen Energy - Volume 36, Issue 19, September 2011, Pages 12286–12295