Loading...
Please wait, while we are loading the content...
Similar Documents
Carbon dioxide adsorption on doped boron nitride nanotubes
| Content Provider | Semantic Scholar |
|---|---|
| Author | Paura, Edson Nunes Costa Cunha, Wiliam Ferreira Da Martins, João Batista Lopes Silva, Geraldo Magela E Roncaratti, Luiz Fernando Gargano, Ricardo |
| Copyright Year | 2014 |
| Abstract | Boron nitride (BN) nanotubes are promising structures as far as the gas adsorption process is concerned. The electronic and vibrational properties of pristine and cobalt doped single walled boron nitride nanotubes of different chiralities interacting with a carbon dioxide molecule are investigated through the use of density functional theory (DFT) and the discrete variable representation method. When compared to similar simulations concerning carbon nanotubes, a stronger interaction is observed between the carbon dioxide molecule and the functionalized BN nanotube. A density of state investigation suggests that the doping induces major changes in the electronic structure pattern in the sense of critically reducing the original gap. From the vibrational point of view, we note that the zig-zag chirality tends to present higher values of vibrational frequencies for most of the states considered, regardless of the nanotubes being doped or not. Our results suggest that doped zig-zag BN nanotubes are among the best possible candidates for adsorption purposes. |
| Starting Page | 28249 |
| Ending Page | 28258 |
| Page Count | 10 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/C4RA00432A |
| Volume Number | 4 |
| Alternate Webpage(s) | https://pubs.rsc.org/en/content/getauthorversionpdf/C4RA00432A |
| Alternate Webpage(s) | https://doi.org/10.1039/C4RA00432A |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
