Abstract
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%.
| Original language | English |
|---|---|
| Pages (from-to) | 12286-12295 |
| Number of pages | 10 |
| Journal | International Journal of Hydrogen Energy |
| Volume | 36 |
| Issue number | 19 |
| DOIs | |
| State | Published - Sep 2011 |
| Externally published | Yes |
Bibliographical note
Funding Information:This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) [No. 2010-0029244 ].
Keywords
- Graphene
- Heteroatom doping
- Hydrogen storage
- SWCNT
- Si-doping
